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Compound Detail

CHEMBL3719183

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CC(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3719183
Phase Preclinical
Structure Type MOL
InChI Key XNLQUWXXCRJCDC-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.9
MW (Da)
4.27
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.50
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 C17H14ClN5OS
MW 371.85
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.48

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.1 8.1 8.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.3 7.3 50.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.12 7.12 75.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 5.5525 900.0 4
MDA-MB-231
CHEMBL400
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 8.0 nM 8.1 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50.0 nM 7.3 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 75.0 nM 7.12 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 3200.0 nM 5.5 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
MDA-MB-231 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 4600.0 nM 5.34 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
NON-PROTEIN TARGET IC50 = 4800.0 nM 5.32 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine