CERALASERTIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 85RE35306Z

Structure

InChI Key OHUHVTCQTUDPIJ-JYCIKRDWSA-N
Smiles C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1
InChI
InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N6O2S
Molecular Weight 412.52
AlogP 2.86
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 107.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Serine-protein kinase ATR inhibitor INHIBITOR PubMed
Protein: Serine-protein kinase ATR
Description: Serine/threonine-protein kinase ATR
Organism : Homo sapiens
Q13535 ENSG00000175054
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 370-5700 - - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 370-5700 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - - - 60
Enzyme Transferase
- - - - 60
Assay Description Organism Bioactivity Reference
Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA Homo sapiens 4.0 nM
Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay Homo sapiens 74.0 nM
Inhibition of full length recombinant human GST-tagged CLK4 expressed in baculovirus expression system at 1 uM by Lanthascreen assay relative to control Homo sapiens 60.0 %
Inhibition of recombinant human GST-tagged PIK3C2G (468 to 1203 residues) expressed in insect cells at 1 uM by ADAPTA assay relative to control Homo sapiens 60.0 %
Inhibition of mTOR (unknown origin) Homo sapiens 370.0 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 53.84 %
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 0.35 % 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 0.35 %
Binding affinity to human TAF1 BD 2 (1501 to 1635 residues) transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant by q-PCR based bromoscan assay Homo sapiens 175.0 nM
Binding affinity to human TAF1 BD 2 (1501 to 1635 residues) transfected in Escherichia coli BL21 (DE3) by Alphascreen assay Homo sapiens 427.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL4285417
FDA SRS 85RE35306Z
Guide to Pharmacology 9390
PubChem 121596701
SureChEMBL SCHEMBL9979340
ZINC ZINC000143911816
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