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Compound Detail

CHEMBL457063

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Oc1ccccc1-c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457063
Phase Preclinical
Structure Type MOL
InChI Key BYAAMOMNSVKNMA-UHFFFAOYSA-N
1
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

160.2
MW (Da)
1.78
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8N2O
MW 160.18
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness 0.05

Activity Summary

IC50 7 meas. best 5.92
EC50 1 meas. best 5.14
Ki 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 5.92 5.4014 1200.0 7
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 EC50 5.14 5.14 7200.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Ki 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 1200.0 nM 5.92 Inhibition of recombinant human IDO1 expressed in bacterial expression system us... 28011425
Indoleamine 2,3-dioxygenase 1 IC50 = 1700.0 nM 5.77 Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated f... 31264862
Indoleamine 2,3-dioxygenase 1 IC50 = 1700.0 nM 5.77 Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3)... 33557523
Indoleamine 2,3-dioxygenase 1 IC50 = 4800.0 nM 5.32 Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-try... 18665584
Indoleamine 2,3-dioxygenase 1 IC50 = 4800.0 nM 5.32 Inhibition of IDO1 (unknown origin) 26207924
Indoleamine 2,3-dioxygenase 1 IC50 = 4800.0 nM 5.32 Inhibition of recombinant human IDO1 assessed as reduction in N-formyl-kynurenin... 32055299
Indoleamine 2,3-dioxygenase 1 EC50 = 7200.0 nM 5.14 Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as re... 31264862
Indoleamine 2,3-dioxygenase 1 Ki = 8900.0 nM 5.05 Inhibition of human recombinant indoleamine 2,3-dioxygenase by Eadie-Hofstee plo... 18665584
Indoleamine 2,3-dioxygenase 1 IC50 = 41000.0 nM 4.39 Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli ... 28011425

Literature References

PubMed DOI Target Context # Activities
28011425 10.1016/j.ejmech.2016.12.029 Indoleamine 2,3-dioxygenase 1 3
18665584 10.1021/jm800512z Indoleamine 2,3-dioxygenase 1 2
31264862 10.1021/acs.jmedchem.9b00662 Indoleamine 2,3-dioxygenase 1 2
26207924 10.1021/acs.jmedchem.5b00461 Indoleamine 2,3-dioxygenase 1 1
28011425 10.1016/j.ejmech.2016.12.029 Unchecked 1
28011425 10.1016/j.ejmech.2016.12.029 LLTC cell line 1
32055299 10.1039/C9MD00208A Indoleamine 2,3-dioxygenase 1 1
33557523 10.1021/acs.jmedchem.0c01968 Indoleamine 2,3-dioxygenase 1 1
33557523 10.1021/acs.jmedchem.0c01968 HEK-293T 1

Data from ChEMBL 36 via Core Engine