RONICICLIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 0W9Q8U337A

Structure

InChI Key UELYDGOOJPRWGF-MFOHZAOFSA-N
Smiles C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChI
InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21F3N4O3S
Molecular Weight 430.45
AlogP 3.96
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 108.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Cyclin-dependent kinase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 7-7 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 25-25 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 5-5 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 7-7 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 163 - - -
Other cytosolic protein
- 7-7 - - -
Unclassified protein
- 25-25 - - -
Assay Description Organism Bioactivity Reference
Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate Homo sapiens 7.0 nM
Inhibition of recombinant CDK2/GST-fused cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate Homo sapiens 9.0 nM
Inhibition of VEGFR2 (unknown origin) Homo sapiens 163.0 nM
Cytotoxicity against human MCF7 cells assessed as growth inhibition after 96 hrs Homo sapiens 15.0 nM
Inhibition of human recombinant full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin E1 (1 to 395 residues) expressed in Sf9 insect cells using histone 3 as substrate by 33P-gamma ATP based assay Homo sapiens 9.0 nM
Inhibition of recombinant human full length N-terminal His6-tagged CDK5/N-terminal GST-tagged p25 expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate Homo sapiens 10.0 nM
Inhibition of recombinant human full length C-terminal His6-tagged CDK9/cyclin T1 expressed in baculovirus infected Sf21 insect cells using PDKtide as substrate Homo sapiens 5.0 nM
Inhibition of recombinant human N-terminal GST-tagged CDK4/cyclin D1 expressed in baculovirus infected sf cells Homo sapiens 11.0 nM
Inhibition of human recombinant N-terminal GST/HIS6-tagged CDK1 (1 to 297 residues)/cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using histone 3 as substrate by 33P-gamma ATP based assay Homo sapiens 7.0 nM
Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 substrate peptide Homo sapiens 25.0 nM
Inhibition of recombinant human C-terminal His6-tagged full length CDK7/untagged recombinant full length human Cyclin H/N-terminal GST-tagged recombinant full length human MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 peptide as substrate Homo sapiens 25.0 nM
Inhibition of recombinant human full-length C-terminal His6-tagged CDK9/human full-length untagged cyclin T1 expressed in baculovirus infected Sf21 insect cells using PDKtide as substrate Homo sapiens 5.0 nM
Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/Cyclin B1 (M1 to V433 residues) expressed in baculovirus infected Sf9 insect cells using histone 3s as substrate in presence of [gamma-33P] ATP Homo sapiens 7.0 nM
Inhibition of recombinant human N-terminal thrombin cleavage site-fused/GST-tagged CDK2 (M1 to L298 residues)/Cyclin E1 (M1 to A395 residues) expressed in baculovirus infected Sf9 insect cells using histone 3s as substrate in presence of [gamma-33P] ATP Homo sapiens 10.0 nM
Inhibition of recombinant human full-length C-terminal His6-tagged CDK3/full-length human N-terminal GST-tagged Cyclin E expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate Homo sapiens 9.0 nM
Inhibition of human recombinant full-length N-terminal His6-tagged CDK5/recombinant human full-length N-terminal GST-tagged p35 using histone H1 as substrate Homo sapiens 10.0 nM
Inhibition of recombinant human N-terminal GST-tagged CDK4/Cyclin D1 expressed in baculovirus infected Spodoptera frugiperda insect cells using pRb as substrate Homo sapiens 11.0 nM
Inhibition of recombinant GST-tagged human CDK1/cyclin B expressed in SF-9 cells after 10 mins in presence of [gamma-33P]ATP by scintillation counter analysis Homo sapiens 7.0 nM
Inhibition of recombinant GST-tagged human CDK2/cyclin E expressed in SF-9 cells after 10 mins in presence of [gamma-33P]ATP by scintillation counter analysis Homo sapiens 9.0 nM
Antiproliferative activity against human MCF7 cells after 4 days by crystal violet staining based assay Homo sapiens 16.0 nM
Inhibition of CDK4/Cyclin D1 (unknown origin) Homo sapiens 11.0 nM
Inhibition of CDK9/Cyclin T1 (unknown origin) Homo sapiens 5.0 nM
Inhibition of CDK1 (unknown origin) Homo sapiens 7.0 nM
Inhibition of CDK2 (unknown origin) Homo sapiens 9.0 nM
Inhibition of CDK4 (unknown origin) Homo sapiens 11.0 nM
Inhibition of CDK5 (unknown origin) Homo sapiens 10.0 nM
Inhibition of CDK7 (unknown origin) Homo sapiens 25.0 nM
Inhibition of CDK9 (unknown origin) Homo sapiens 5.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL4442620
FDA SRS 0W9Q8U337A
Guide to Pharmacology 7874
PubChem 71494949
SureChEMBL SCHEMBL875845
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