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Compound Detail

CHEMBL3717989

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CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717989
Phase Preclinical
Structure Type MOL
InChI Key FVEIPMUKOTZXBA-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.9
MW (Da)
3.77
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.38
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 C20H17ClN6O2S
MW 440.92
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.13

Activity Summary

IC50 8 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.12 8.12 7.5 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.42 7.42 38.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.41 7.41 39.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.24 7.24 58.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.84 6.84 145.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.82 5.625 1500.0 2
NCI-H460
CHEMBL396
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 7.5 nM 8.12 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
CDK3/Cyclin E IC50 = 38.0 nM 7.42 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 39.0 nM 7.41 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
Aurora kinase A IC50 = 58.0 nM 7.24 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 145.0 nM 6.84 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NCI-H460 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine