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

CHEMBL4571947

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
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571947
Phase Preclinical
Structure Type MOL
InChI Key IIWRQBZIEZAFDK-DJZNWEJSSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.79
ALogP
6
HBA
3
HBD
100.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N3O4
MW 441.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.36

Activity Summary

IC50 5 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.4 7.4 40.0 1
SK-OV-3
CHEMBL614925
 IC50 6.39 6.39 410.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.35 6.35 450.0 1
A549
CHEMBL392
 IC50 6.31 6.31 490.0 1
HCT-116
CHEMBL394
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 40.0 nM 7.4 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ... 31999451
SK-OV-3 IC50 = 410.0 nM 6.39 Cytotoxicity against human SKOV3 cells assessed as cell growth inhibition after ... 31999451
Indoleamine 2,3-dioxygenase 1 IC50 = 450.0 nM 6.35 Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated u... 31999451
A549 IC50 = 490.0 nM 6.31 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 31999451
HCT-116 IC50 = 580.0 nM 6.24 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 31999451

Literature References

PubMed DOI Target Context # Activities
31999451 10.1021/acs.jmedchem.9b01386 Indoleamine 2,3-dioxygenase 1 1
31999451 10.1021/acs.jmedchem.9b01386 HCT-116 1
31999451 10.1021/acs.jmedchem.9b01386 SK-OV-3 1
31999451 10.1021/acs.jmedchem.9b01386 A549 1
31999451 10.1021/acs.jmedchem.9b01386 HepG2 1

Data from ChEMBL 36 via Core Engine