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Compound Detail

CHEMBL4462121

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O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)=C/C(=N/O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462121
Phase Preclinical
Structure Type MOL
InChI Key WNDDIDDKCFYKOG-WEHFJGPMSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
3.92
ALogP
5
HBA
3
HBD
90.8
PSA (Ų)
0.41
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 C25H20FN3O3
MW 429.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.67

Activity Summary

IC50 5 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.62 6.62 240.0 1
SK-OV-3
CHEMBL614925
 IC50 6.37 6.37 430.0 1
HepG2
CHEMBL395
 IC50 6.14 6.14 730.0 1
A549
CHEMBL392
 IC50 6.09 6.09 810.0 1
HCT-116
CHEMBL394
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 240.0 nM 6.62 Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated u... 31999451
SK-OV-3 IC50 = 430.0 nM 6.37 Cytotoxicity against human SKOV3 cells assessed as cell growth inhibition after ... 31999451
HepG2 IC50 = 730.0 nM 6.14 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ... 31999451
A549 IC50 = 810.0 nM 6.09 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 31999451
HCT-116 IC50 = 890.0 nM 6.05 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