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Compound Detail

CHEMBL5180190

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Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180190
Phase Preclinical
Structure Type MOL
InChI Key LHMJTCJXGOQGEX-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
4.46
ALogP
8
HBA
2
HBD
87.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl2N6OS
MW 477.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

IC50 7 meas. best 6.92
Kd 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 11A
CHEMBL5416
 Kd 7.16 7.16 69.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.92 6.895 120.0 2
CDK6/cyclin D1
CHEMBL2111455
 IC50 6.75 6.705 180.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.72 6.72 189.0 1
Cyclin-dependent kinase 11A
CHEMBL5416
 IC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 11A Kd = 69.0 nM 7.16 Binding affinity to wild type human partial length CDK11A (D391 to K730 residues... 35597007
Cyclin-dependent kinase 4/cyclin D1 IC50 = 120.0 nM 6.92 Inhibition of N-terminus or C-terminus NLuc fused CDK4/Cyclin D1 (unknown origin... 35597007
Cyclin-dependent kinase 4/cyclin D1 IC50 = 135.0 nM 6.87 Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ... 35597007
CDK6/cyclin D1 IC50 = 180.0 nM 6.75 Inhibition of N-terminus or C-terminus NLuc fused CDK6/Cyclin D1 (unknown origin... 35597007
CDK9/cyclin T1 IC50 = 189.0 nM 6.72 Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ... 35597007
CDK6/cyclin D1 IC50 = 217.0 nM 6.66 Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ... 35597007
Cyclin-dependent kinase 11A IC50 = 230.0 nM 6.64 Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transf... 35597007
Unchecked IC50 = 270.0 nM 6.57 Inhibition of N-terminus or C-terminus NLuc fused CDK11B/Cyclin L2 (unknown orig... 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 2
35597007 10.1016/j.ejmech.2022.114433 CDK6/cyclin D1 2
35597007 10.1016/j.ejmech.2022.114433 CDK9/cyclin T1 2
35597007 10.1016/j.ejmech.2022.114433 Unchecked 2
35597007 10.1016/j.ejmech.2022.114433 A-375 2

Data from ChEMBL 36 via Core Engine