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Compound Detail

CHEMBL5747791

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NS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(C=NN4)CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5747791
Phase Preclinical
Structure Type MOL
InChI Key YLWSVZLNZZVTSM-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.89
ALogP
8
HBA
3
HBD
127.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N7O2S
MW 411.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 9.0 9.0 1.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 9.0 9.0 1.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 8.3 8.3 5.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 8.22 8.22 6.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.96 7.96 11.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.28 7.28 53.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.05 7.05 89.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.77 6.77 170.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 1.0 nM 9.0 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1.0 nM 9.0 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 5.0 nM 8.3 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 6.0 nM 8.22 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 11.0 nM 7.96 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 53.0 nM 7.28 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 89.0 nM 7.05 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 170.0 nM 6.77 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 7 IC50 = 230.0 nM 6.64 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine