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Compound Detail

CHEMBL5277190

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CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5277190
Phase Preclinical
Structure Type MOL
InChI Key YYJMURXYXPOIDU-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
1.60
ALogP
7
HBA
1
HBD
97.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N5O3S
MW 379.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.56

Activity Summary

Ki 10 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.06 8.925 0.9 2
CDK6/cyclin D1
CHEMBL2111455
 Ki 8.94 8.82 1.2 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 8.8 8.79 1.6 2
Unchecked
CHEMBL612545
 Ki 8.32 8.19 4.8 2
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.74 7.69 18.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.88 nM 9.06 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 1.16 nM 8.94 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 4/cyclin D1 Ki = 1.57 nM 8.8 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.61 nM 8.79 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 4/cyclin D1 Ki = 1.66 nM 8.78 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 2.02 nM 8.7 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 4.8 nM 8.32 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 8.8 nM 8.06 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 18.4 nM 7.74 Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 22.7 nM 7.64 Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate... 34110834

Literature References

PubMed DOI Target Context # Activities
34110834 10.1021/acs.jmedchem.1c00159 Unchecked 4
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 2/cyclin E1 2
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 4/cyclin D1 2
34110834 10.1021/acs.jmedchem.1c00159 CDK6/cyclin D1 2
34110834 10.1021/acs.jmedchem.1c00159 CDK9/cyclin T1 2
34110834 10.1021/acs.jmedchem.1c00159 ADMET 2

Data from ChEMBL 36 via Core Engine