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Compound Detail

CHEMBL3716346

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CC(=O)Nc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716346
Phase Preclinical
Structure Type MOL
InChI Key BDLBLCWMNJLLLI-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.84
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN6O2S
MW 414.88
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.64

Activity Summary

IC50 9 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.08 8.08 8.3 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.43 7.43 37.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.3 7.3 50.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.56 6.56 278.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.5933 1200.0 3
NCI-H460
CHEMBL396
 IC50 5.5 5.5 3200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 8.3 nM 8.08 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 37.0 nM 7.43 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 50.0 nM 7.3 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Aurora kinase A IC50 = 278.0 nM 6.56 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 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... -
NCI-H460 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 4400.0 nM 5.36 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -
MDA-MB-231 IC50 = 4400.0 nM 5.36 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -

Data from ChEMBL 36 via Core Engine