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

CHEMBL204771

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
N#Cc1cccc(-c2cc(O)c3c(ccc4[nH]ccc43)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204771
Phase Preclinical
Structure Type MOL
InChI Key JVMJHFWBOIZHIT-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
3.96
ALogP
3
HBA
2
HBD
72.7
PSA (Ų)
0.56
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 C18H11N3O
MW 285.31
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.72

Activity Summary

IC50 5 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ARO
CHEMBL612590
 IC50 5.52 5.52 3000.0 1
HeLa
CHEMBL399
 IC50 5.1 5.1 8000.0 1
HepG2
CHEMBL395
 IC50 4.4 4.4 40000.0 1
BNL
CHEMBL612576
 IC50 4.4 4.4 40000.0 1
PT-45
CHEMBL612586
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ARO IC50 = 3000.0 nM 5.52 Cytotoxicity against human Aro cells by MTT assay 16539377
HeLa IC50 = 8000.0 nM 5.1 Cytotoxicity against human HeLa cells by MTT assay 16539377
HepG2 IC50 = 40000.0 nM 4.4 Cytotoxicity against human HepG2 cells by MTT assay 16539377
PT-45 IC50 = 40000.0 nM 4.4 Cytotoxicity against human PT45 cells by MTT assay 16539377
BNL IC50 = 40000.0 nM 4.4 Cytotoxicity against mouse BNL cells by MTT assay 16539377

Literature References

PubMed DOI Target Context # Activities
16539377 10.1021/jm0510676 HepG2 2
16539377 10.1021/jm0510676 OVCAR-3 2
16539377 10.1021/jm0510676 HeLa 1
16539377 10.1021/jm0510676 ARO 1
16539377 10.1021/jm0510676 A549 1
16539377 10.1021/jm0510676 HT-29 1
16539377 10.1021/jm0510676 PT-45 1
16539377 10.1021/jm0510676 4T1 1
16539377 10.1021/jm0510676 BNL 1
16539377 10.1021/jm0510676 NCI-H295R 1
16539377 10.1021/jm0510676 MCF7 1

Data from ChEMBL 36 via Core Engine