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Compound Detail

CHEMBL3714916

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Cc1cc2[nH]ncc2c2sc(NC(=O)C3(Nc4ccc(Cl)cc4)CC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3714916
Phase Preclinical
Structure Type MOL
InChI Key YIAIWVFWUCOYKA-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
4.72
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5OS
MW 397.89
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.93

Activity Summary

IC50 8 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.21 8.21 6.2 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.89 6.89 128.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.73 6.73 185.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.16 5.6633 700.0 3
NCI-H460
CHEMBL396
 IC50 5.51 5.51 3100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 6.2 nM 8.21 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 128.0 nM 6.89 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 185.0 nM 6.73 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NCI-H460 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
MDA-MB-231 IC50 = 4300.0 nM 5.37 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -

Data from ChEMBL 36 via Core Engine