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

CHEMBL562730

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
COc1cccc2[nH]c3c(c12)-c1ccccc1CNC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562730
Phase Preclinical
Structure Type MOL
InChI Key UMRYGSXGRVLCEX-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
3.09
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2
MW 278.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.43

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
RL
CHEMBL2366175
 IC50 6.3 6.3 500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 500.0 1
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1
SW48
CHEMBL614055
 IC50 6.3 6.3 500.0 1
T47D
CHEMBL614361
 IC50 6.22 6.22 600.0 1
SW480
CHEMBL612544
 IC50 6.16 6.16 700.0 1
UACC-812
CHEMBL1075604
 IC50 5.57 5.57 2700.0 1
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 200.0 nM 6.7 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 19743863
MCF7 IC50 = 400.0 nM 6.4 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 19743863
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human MES-SA cells after 72 hrs by MTT assay 19743863
RL IC50 = 500.0 nM 6.3 Antiproliferative activity against human RL cells after 72 hrs by MTT assay 19743863
HCT-116 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 19743863
SW48 IC50 = 500.0 nM 6.3 Antiproliferative activity against human SW48 cells after 72 hrs by MTT assay 19743863
T47D IC50 = 600.0 nM 6.22 Antiproliferative activity against human T47D cells after 72 hrs by MTT assay 19743863
SW480 IC50 = 700.0 nM 6.16 Antiproliferative activity against human SW480 cells after 72 hrs by MTT assay 19743863
UACC-812 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human UACC-812 cells after 72 hrs by MTT assa... 19743863
Unchecked IC50 = 6100.0 nM 5.21 Inhibition of bovine brain tubulin polymerization 19743863

Literature References

PubMed DOI Target Context # Activities
19743863 10.1021/jm900476c MCF7 4
19743863 10.1021/jm900476c HCT-116 4
19743863 10.1021/jm900476c Molecular identity unknown 3
19743863 10.1021/jm900476c Unchecked 1
19743863 10.1021/jm900476c NON-PROTEIN TARGET 1
19743863 10.1021/jm900476c T47D 1
19743863 10.1021/jm900476c UACC-812 1
19743863 10.1021/jm900476c RL 1
19743863 10.1021/jm900476c CCRF-CEM 1
19743863 10.1021/jm900476c SW48 1
19743863 10.1021/jm900476c SW480 1

Data from ChEMBL 36 via Core Engine