Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5180851

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(c2cccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180851
Phase Preclinical
Structure Type MOL
InChI Key WMHURJYFLDPMEB-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
4.76
ALogP
7
HBA
2
HBD
74.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21Cl2N5OS
MW 462.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.65

Activity Summary

IC50 4 meas. best 7.52
Kd 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.52 7.52 30.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.67 6.67 216.0 1
Cyclin-dependent kinase 11A
CHEMBL5416
 Kd 6.39 6.39 410.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 6.34 6.34 455.0 1
Cyclin-dependent kinase 11A
CHEMBL5416
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 30.0 nM 7.52 Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ... 35597007
Cyclin-dependent kinase 4/cyclin D1 IC50 = 216.0 nM 6.67 Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ... 35597007
Cyclin-dependent kinase 11A Kd = 410.0 nM 6.39 Binding affinity to wild type human partial length CDK11A (D391 to K730 residues... 35597007
CDK6/cyclin D1 IC50 = 455.0 nM 6.34 Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ... 35597007
Cyclin-dependent kinase 11A IC50 = 1600.0 nM 5.8 Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transf... 35597007

Literature References

PubMed DOI Target Context # Activities
35597007 10.1016/j.ejmech.2022.114433 Cyclin-dependent kinase 11A 2
35597007 10.1016/j.ejmech.2022.114433 Cyclin-dependent kinase 4/cyclin D1 1
35597007 10.1016/j.ejmech.2022.114433 CDK6/cyclin D1 1
35597007 10.1016/j.ejmech.2022.114433 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine