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Compound Detail

CHEMBL4435244

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COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435244
Phase Preclinical
Structure Type MOL
InChI Key DTWVBBRNDMQYDU-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 -0.48

Activity Summary

IC50 5 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.22 7.22 60.0 1
SK-OV-3
CHEMBL614925
 IC50 6.36 6.36 440.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.28 6.28 530.0 1
A549
CHEMBL392
 IC50 6.2 6.2 630.0 1
HCT-116
CHEMBL394
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 60.0 nM 7.22 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ... 31999451
SK-OV-3 IC50 = 440.0 nM 6.36 Cytotoxicity against human SKOV3 cells assessed as cell growth inhibition after ... 31999451
Indoleamine 2,3-dioxygenase 1 IC50 = 530.0 nM 6.28 Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated u... 31999451
A549 IC50 = 630.0 nM 6.2 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 31999451
HCT-116 IC50 = 660.0 nM 6.18 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