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Compound Detail

CHEMBL4752291

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C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752291
Phase Preclinical
Structure Type MOL
InChI Key DVAPMYJVUZJNDK-DNVCBOLYSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
1.10
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N5O4S
MW 421.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.69

Activity Summary

Ki 17 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.7 9.7 0.2 5
CDK6/cyclin D1
CHEMBL2111455
 Ki 8.97 8.626 1.1 5
CDK4/Cyclin D3
CHEMBL3038472
 Ki 8.81 8.81 1.6 4
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 Ki 8.36 8.36 4.4 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.2 nM 9.7 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.2 nM 9.7 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.2 nM 9.7 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.2 nM 9.7 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.2 nM 9.7 Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (u... 33603963
CDK6/cyclin D1 Ki = 1.07 nM 8.97 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK4/Cyclin D3 Ki = 1.55 nM 8.81 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 1.55 nM 8.81 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 1.55 nM 8.81 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 1.55 nM 8.81 Inhibition of non-phosphorylated CDK4/Cyclin D3 (unknown origin) assessed as red... 33603963
Cyclin-dependent kinase 4/cyclin D1 Ki = 2.19 nM 8.66 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 2.91 nM 8.54 Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as red... 33603963
CDK6/cyclin D1 Ki = 2.91 nM 8.54 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 2.91 nM 8.54 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 2.91 nM 8.54 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Unchecked Ki = 4.4 nM 8.36 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 30.0 nM 7.52 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
33603963 10.1021/acsmedchemlett.1c00017 CDK4/Cyclin D3 1
33603963 10.1021/acsmedchemlett.1c00017 CDK6/cyclin D1 1
33603963 10.1021/acsmedchemlett.1c00017 Cyclin-dependent kinase 2/cyclin E1 1
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