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Compound Detail

CHEMBL4592737

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CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN=C=S)cc3F)nc2n1C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4592737
Phase Preclinical
Structure Type MOL
InChI Key BFOVXCGFLRZNCR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
4.74
ALogP
8
HBA
2
HBD
104.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30FN7O2S
MW 523.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.35

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 recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRR... 31376566

Literature References

PubMed DOI Target Context # Activities
31376566 10.1016/j.ejmech.2019.07.038 CDK9/cyclin T1 3
31376566 10.1016/j.ejmech.2019.07.038 CDK4/Cyclin D3 2
31376566 10.1016/j.ejmech.2019.07.038 CDK6/cyclin D3 2
31376566 10.1016/j.ejmech.2019.07.038 A549 2
31376566 10.1016/j.ejmech.2019.07.038 NCI-H1299 2

Data from ChEMBL 36 via Core Engine