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Compound Detail

CHEMBL3718984

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O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718984
Phase Preclinical
Structure Type MOL
InChI Key ZODPLLYTMWNTCA-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
4.41
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.49
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 C18H14ClN5OS
MW 383.86
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.04

Activity Summary

IC50 10 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.41 8.41 3.9 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.72 7.72 19.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.36 7.36 44.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.5 6.5 317.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.45 6.45 358.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.8433 500.0 3
MDA-MB-231
CHEMBL400
 IC50 5.58 5.58 2600.0 1
NCI-H460
CHEMBL396
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 3.9 nM 8.41 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 19.0 nM 7.72 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 44.0 nM 7.36 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Aurora kinase A IC50 = 317.0 nM 6.5 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 358.0 nM 6.45 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
MDA-MB-231 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
NCI-H460 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine