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Compound Detail

CHEMBL3718650

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

Basic Information

ChEMBL ID CHEMBL3718650
Phase Preclinical
Structure Type MOL
InChI Key UCVRLTXXBKZAOV-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
4.61
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.36
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 C20H19ClN6O2S
MW 442.93
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.18

Activity Summary

IC50 10 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.55 8.55 2.8 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.55 7.55 28.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.41 7.41 39.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.21 7.21 61.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 5.69 900.0 4
NCI-H460
CHEMBL396
 IC50 5.96 5.96 1100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 2.8 nM 8.55 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 28.0 nM 7.55 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
Aurora kinase A IC50 = 39.0 nM 7.41 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
CDK3/Cyclin E IC50 = 61.0 nM 7.21 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... -
NCI-H460 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 1700.0 nM 5.77 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 3200.0 nM 5.5 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 3600.0 nM 5.44 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
MDA-MB-231 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -

Data from ChEMBL 36 via Core Engine