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Compound Detail

CHEMBL5278622

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Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278622
Phase Preclinical
Structure Type MOL
InChI Key APLCQEOLIQVWQN-OXQOHEQNSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
1.41
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29N5O4S
MW 435.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

Ki 11 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 10.1 10.055 0.1 4
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.62 9.5975 0.2 4
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 8.97 8.97 1.1 1
Unchecked
CHEMBL612545
 Ki 8.26 8.26 5.5 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.5 7.5 31.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.08 nM 10.1 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.08 nM 10.1 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.08 nM 10.1 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.12 nM 9.92 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.24 nM 9.62 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.26 nM 9.59 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.26 nM 9.59 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.26 nM 9.59 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Cyclin-dependent kinase 4/cyclin D1 Ki = 1.08 nM 8.97 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 5.5 nM 8.26 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 31.4 nM 7.5 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 2
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 CDK9/cyclin T1 1
34110834 10.1021/acs.jmedchem.1c00159 ADMET 1

Data from ChEMBL 36 via Core Engine