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Compound Detail

CHEMBL4861326

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COc1ccc([C@H](CO)Nc2cncc(-c3ccc4[nH]nc(C)c4c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861326
Phase Preclinical
Structure Type MOL
InChI Key OOGHNHLXRYNFCN-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.48
ALogP
6
HBA
3
HBD
96.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O2
MW 375.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.11 6.11 773.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 773.85 nM 6.11 Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of... 34477384

Literature References

PubMed DOI Target Context # Activities
34477384 10.1021/acs.jmedchem.1c01148 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine