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Compound Detail

CHEMBL5285163

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CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5285163
Phase Preclinical
Structure Type MOL
InChI Key YWQFJBMWXOICTC-UHFFFAOYSA-N
9
Targets
15
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
1.28
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
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 -1.12

Activity Summary

Ki 11 meas. best 9.32
EC50 2 meas. best 6.7
IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 9.32 9.32 0.5 1
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.04 8.8975 0.9 4
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 8.85 8.8375 1.4 4
Unchecked
CHEMBL612545
 Ki 7.13 7.13 74.4 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 6.88 6.88 132.0 1
Cyclin-dependent kinase 2
CHEMBL301
 EC50 6.7 6.7 200.0 1
OVCAR-3
CHEMBL614213
 IC50 6.62 6.62 240.0 1
Retinoblastoma-associated protein
CHEMBL5288
 IC50 6.57 6.57 270.0 1
Cyclin-dependent kinase 1
CHEMBL308
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 Ki = 0.48 nM 9.32 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.92 nM 9.04 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.41 nM 8.85 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
CDK6/cyclin D1 Ki = 1.4 nM 8.85 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.41 nM 8.85 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
CDK6/cyclin D1 Ki = 1.4 nM 8.85 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.41 nM 8.85 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 1.4 nM 8.85 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.6 nM 8.8 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 74.4 nM 7.13 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 132.0 nM 6.88 Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 2 EC50 = 200.0 nM 6.7 Inhibition of XO44 binding to CDK2 in human KURAMOCHI cells preincubated with co... 34110834
OVCAR-3 IC50 = 240.0 nM 6.62 Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of... 34110834
Retinoblastoma-associated protein IC50 = 270.0 nM 6.57 Inhibition of RB1 phosphorylation in human OVCAR-3 cells assessed as reduction i... 34110834
Cyclin-dependent kinase 1 EC50 = 4000.0 nM 5.4 Inhibition of XO44 binding to CDK1 in human KURAMOCHI cells preincubated with co... 34110834

Literature References

PubMed DOI Target Context # Activities
34110834 10.1021/acs.jmedchem.1c00159 OVCAR-3 3
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
34110834 10.1021/acs.jmedchem.1c00159 Retinoblastoma-associated protein 1
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 2 1
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 1 1

Data from ChEMBL 36 via Core Engine