BEMCENTINIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 0ICW2LX8AS
EPA CompTox DTXSID70673109

Structure

InChI Key KXMZDGSRSGHMMK-VWLOTQADSA-N
Smiles Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChI
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H34N8
Molecular Weight 506.66
AlogP 4.88
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 97.78
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 38.0

Bioactivity

Mechanism of Action Action Reference
Tyrosine-protein kinase receptor UFO inhibitor INHIBITOR PubMed Other
Protein: Tyrosine-protein kinase receptor UFO
Description: Tyrosine-protein kinase receptor UFO
Organism : Homo sapiens
P30530 ENSG00000167601
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 100 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- 1-14 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 20 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 3900 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 3400 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 1-6 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 37 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 8 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 530 - - -
Assay Description Organism Bioactivity Reference
Inhibition of human recombinant AXL by fluorescence polarization assay Homo sapiens 14.0 nM
Inhibition of recombinant AXL in human HeLa cells after 1 hr by ELISA Homo sapiens 30.0 nM
Inhibition of human recombinant ABL by fluorescence polarization assay Homo sapiens 700.0 nM
Inhibition of human recombinant MER by fluorescence polarization assay Homo sapiens 700.0 nM
Inhibition of human recombinant TYRO3 by fluorescence polarization assay Homo sapiens 700.0 nM
Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 26.0 nM
Inhibition of wild-type human partial length AXL (R497 to Y821 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 0.7 nM
Inhibition of wild-type human partial length MER (R557 to L884 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 15.0 nM
Inhibition of wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 37.0 nM
Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 0.9 nM
Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 8.0 nM
Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 3.0 nM
Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 17.0 nM
Inhibition of wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 530.0 nM
Inhibition of wild-type human partial length AURKB (D25 to A303 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 100.0 nM
Inhibition of wild-type human partial length DDR1 (R565 to V876 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 20.0 nM
Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 6.0 nM
Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 2.0 nM
Inhibition of wild-type human partial length PDGFRA (V575 to D1002 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP Homo sapiens 20.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -6.71 %
Inhibition of Axl (unknown origin) Homo sapiens 14.0 nM
Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay Homo sapiens 5.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.89 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -5.753 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.21 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.0 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.0 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.21 %
Inhibition of AXL (unknown origin) by ELISA Homo sapiens 5.3 nM
Antiproliferative activity against mouse BaF3 stably expressing human TEL-AXL incubated for 72 hrs Mus musculus 117.2 nM
Inhibition of AXL (unknown origin) Homo sapiens 14.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL3809489
DrugBank DB12411
FDA SRS 0ICW2LX8AS
Guide to Pharmacology 10478
PubChem 46215462
SureChEMBL SCHEMBL1639904
ZINC ZINC000051951669
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