Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3718849

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718849
Phase Preclinical
Structure Type MOL
InChI Key AJPNQVZYWOGOKN-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
5.00
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN6O2S
MW 456.96
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.27

Activity Summary

IC50 8 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 7.07 7.07 86.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.99 6.99 103.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.95 6.95 113.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 5.6667 800.0 3
NCI-H460
CHEMBL396
 IC50 5.57 5.57 2700.0 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 = 86.0 nM 7.07 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 103.0 nM 6.99 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Aurora kinase A IC50 = 113.0 nM 6.95 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NCI-H460 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 4800.0 nM 5.32 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -

Data from ChEMBL 36 via Core Engine