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

CHEMBL4444222

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
COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4c(C)cccc34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444222
Phase Preclinical
Structure Type MOL
InChI Key JXHNTILYTVTYTI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.12
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4
MW 391.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.14

Activity Summary

IC50 3 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M14
CHEMBL614317
 IC50 7.97 7.97 10.8 1
A-375
CHEMBL613859
 IC50 7.88 7.88 13.1 1
WM164
CHEMBL4630701
 IC50 7.21 7.21 61.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M14 IC50 = 10.8 nM 7.97 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 31251599
A-375 IC50 = 13.1 nM 7.88 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
WM164 IC50 = 61.3 nM 7.21 Antiproliferative activity against human WM164 cells after 72 hrs by MTT assay 31251599

Literature References

PubMed DOI Target Context # Activities
31251599 10.1021/acs.jmedchem.9b00706 M14 1
31251599 10.1021/acs.jmedchem.9b00706 A-375 1
31251599 10.1021/acs.jmedchem.9b00706 WM164 1

Data from ChEMBL 36 via Core Engine