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Compound Detail

CHEMBL5280928

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CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280928
Phase Preclinical
Structure Type MOL
InChI Key BMHDAQPPVLYLRR-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
2.25
ALogP
8
HBA
1
HBD
114.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N5O4S
MW 447.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

Ki 10 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 9.7 9.7 0.2 1
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.7 9.7 0.2 1
Cyclin-dependent kinase 6
CHEMBL2508
 Ki 9.7 9.7 0.2 1
Cyclin-dependent kinase 4
CHEMBL331
 Ki 9.7 9.7 0.2 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 8.23 8.23 5.9 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 8.23 8.23 5.9 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 8.02 8.02 9.6 1
Cyclin-dependent kinase 9
CHEMBL3116
 Ki 8.02 8.02 9.6 1
Cyclin-dependent kinase 1
CHEMBL308
 Ki 7.33 7.33 46.8 1
Unchecked
CHEMBL612545
 Ki 7.33 7.33 46.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 Ki = 0.2 nM 9.7 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.2 nM 9.7 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 4 Ki = 0.2 nM 9.7 Binding affinity to CDK4 (unknown origin) assessed as inhibition constant 38852339
Cyclin-dependent kinase 6 Ki = 0.2 nM 9.7 Binding affinity to CDK6 (unknown origin) assessed as inhibition constant 38852339
Cyclin-dependent kinase 2/cyclin E1 Ki = 5.9 nM 8.23 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 2 Ki = 5.9 nM 8.23 Binding affinity to CDK2 (unknown origin) extracted from insect cells assessed a... 38852339
CDK9/cyclin T1 Ki = 9.6 nM 8.02 Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 9 Ki = 9.6 nM 8.02 Binding affinity to CDK9 (unknown origin) assessed as inhibition constant 38852339
Unchecked Ki = 46.8 nM 7.33 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 1 Ki = 46.8 nM 7.33 Binding affinity to CDK1 (unknown origin) assessed as inhibition constant 38852339

Literature References

PubMed DOI Target Context # Activities
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 2/cyclin E1 1
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 4/cyclin D1 1
34110834 10.1021/acs.jmedchem.1c00159 CDK6/cyclin D1 1
34110834 10.1021/acs.jmedchem.1c00159 Unchecked 1
34110834 10.1021/acs.jmedchem.1c00159 CDK9/cyclin T1 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 2 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 4 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 6 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 1 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 9 1

Data from ChEMBL 36 via Core Engine