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Compound Detail

CHEMBL1811981

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

Basic Information

ChEMBL ID CHEMBL1811981
Phase Preclinical
Structure Type MOL
InChI Key HICBWDGPPUVAGQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.8
MW (Da)
6.10
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.45
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 C21H17ClN2O
MW 348.83
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.26 5.26 5500.0 1
HepG2
CHEMBL395
 IC50 5.06 5.06 8800.0 1
MCF7
CHEMBL387
 IC50 4.7 4.7 19900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 21576023
HepG2 IC50 = 8800.0 nM 5.06 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 21576023
MCF7 IC50 = 19900.0 nM 4.7 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