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Compound Detail

CHEMBL5420915

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CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420915
Phase Preclinical
Structure Type MOL
InChI Key LOXRLOVCEZFWHX-RYUDHWBXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.9
MW (Da)
3.58
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClN5
MW 321.86
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 6.0 nM 8.22 Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP ... 37967851

Literature References

PubMed DOI Target Context # Activities
37967851 10.1021/acs.jmedchem.3c01233 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine