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Compound Detail

CHEMBL4787666

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CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787666
Phase Preclinical
Structure Type MOL
InChI Key RKVDTLGPDOTLOS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.16
ALogP
8
HBA
1
HBD
83.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N6O2
MW 462.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.15 8.15 7.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 7.13 nM 8.15 Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/Hi... 33488958

Literature References

PubMed DOI Target Context # Activities
33488958 10.1021/acsmedchemlett.0c00635 CDK9/cyclin T1 1
33488958 10.1021/acsmedchemlett.0c00635 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine