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

CHEMBL5184522

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
COc1cc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)ccc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184522
Phase Preclinical
Structure Type MOL
InChI Key SJJYOUQQFZPJEG-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
4.77
ALogP
8
HBA
2
HBD
83.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2N5O2S
MW 492.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

IC50 4 meas. best 7.89
Kd 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.89 7.89 13.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.54 7.54 29.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 7.54 7.54 29.0 1
Cyclin-dependent kinase 11A
CHEMBL5416
 Kd 7.0 7.0 99.0 1
Cyclin-dependent kinase 11A
CHEMBL5416
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 13.0 nM 7.89 Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ... 35597007
CDK6/cyclin D1 IC50 = 29.0 nM 7.54 Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ... 35597007
CDK9/cyclin T1 IC50 = 29.0 nM 7.54 Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ... 35597007
Cyclin-dependent kinase 11A Kd = 99.0 nM 7.0 Binding affinity to wild type human partial length CDK11A (D391 to K730 residues... 35597007
Cyclin-dependent kinase 11A IC50 = 710.0 nM 6.15 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