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

CHEMBL1811980

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
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1811980
Phase Preclinical
Structure Type MOL
InChI Key RJCVPTNTFHHQJG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
5.38
ALogP
4
HBA
2
HBD
60.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClN3O
MW 349.82
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.11 5.11 7700.0 1
HepG2
CHEMBL395
 IC50 4.96 4.96 11000.0 1
MCF7
CHEMBL387
 IC50 4.63 4.63 23200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 21576023
HepG2 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 21576023
MCF7 IC50 = 23200.0 nM 4.63 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 21576023

Literature References

PubMed DOI Target Context # Activities
21576023 10.1016/j.bmc.2011.04.053 K562 1
21576023 10.1016/j.bmc.2011.04.053 HepG2 1
21576023 10.1016/j.bmc.2011.04.053 MCF7 1

Data from ChEMBL 36 via Core Engine