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

CHEMBL3718495

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
CC(C)(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718495
Phase Preclinical
Structure Type MOL
InChI Key RAOPEUTYHRNFHJ-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.71
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.44
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 C18H17N5O2S
MW 367.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.70

Activity Summary

IC50 11 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.11 8.11 7.8 1
Aurora kinase A
CHEMBL4722
 IC50 7.54 7.54 29.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.48 7.48 33.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.48 7.48 33.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.94 6.94 115.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.4 5.7725 400.0 4
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1
NCI-H460
CHEMBL396
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 7.8 nM 8.11 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Aurora kinase A IC50 = 29.0 nM 7.54 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 33.0 nM 7.48 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 33.0 nM 7.48 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 115.0 nM 6.94 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 1700.0 nM 5.77 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
MDA-MB-231 IC50 = 2000.0 nM 5.7 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 = 3600.0 nM 5.44 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine