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Compound Detail

CHEMBL2148074

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Oc1ccc(Cl)cc1-c1c[nH]nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2148074
Phase Preclinical
Structure Type MOL
InChI Key NBDFMTBYKCBTSW-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

195.6
MW (Da)
1.83
ALogP
3
HBA
2
HBD
61.8
PSA (Ų)
0.73
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 C8H6ClN3O
MW 195.61
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.94

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 8.7 8.7 2.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.47 7.091 34.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 2.0 nM 8.7 Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis 22616902
Indoleamine 2,3-dioxygenase 1 IC50 = 34.0 nM 7.47 Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3)... 33557523
Indoleamine 2,3-dioxygenase 1 IC50 = 53.0 nM 7.28 Inhibition of full-length human IDO1 expressed in Escherichia coli Rosetta (DE3)... 31525930
Indoleamine 2,3-dioxygenase 1 IC50 = 59.0 nM 7.23 Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3)... 33557523
Indoleamine 2,3-dioxygenase 1 IC50 = 71.0 nM 7.15 Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) over... 22616902
Indoleamine 2,3-dioxygenase 1 IC50 = 80.0 nM 7.1 Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analys... 22616902
Indoleamine 2,3-dioxygenase 1 IC50 = 80.0 nM 7.1 Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction i... 37866714
Indoleamine 2,3-dioxygenase 1 IC50 = 82.0 nM 7.09 Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease... 31525930
Indoleamine 2,3-dioxygenase 1 IC50 = 90.0 nM 7.05 Inhibition of human IDO1 transfected in HEK293T cells assessed as kynurenine for... 27469130
Indoleamine 2,3-dioxygenase 1 IC50 = 110.0 nM 6.96 Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in kyn... 33557523
Indoleamine 2,3-dioxygenase 1 IC50 = 330.0 nM 6.48 Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) over... 22616902

Literature References

PubMed DOI Target Context # Activities
31525930 10.1021/acs.jmedchem.9b00942 Indoleamine 2,3-dioxygenase 1 9
22616902 10.1021/jm300260v Indoleamine 2,3-dioxygenase 1 5
33557523 10.1021/acs.jmedchem.0c01968 Indoleamine 2,3-dioxygenase 1 3
22616902 10.1021/jm300260v Tryptophan 2,3-dioxygenase 2
27469130 10.1016/j.bmcl.2016.07.031 Indoleamine 2,3-dioxygenase 2 2
27469130 10.1016/j.bmcl.2016.07.031 Indoleamine 2,3-dioxygenase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22616902 10.1021/jm300260v HepG2 1
22616902 10.1021/jm300260v Unchecked 1
31525930 10.1021/acs.jmedchem.9b00942 No relevant target 1
27469130 10.1016/j.bmcl.2016.07.031 Unchecked 1
27469130 10.1016/j.bmcl.2016.07.031 HEK-293T 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33557523 10.1021/acs.jmedchem.0c01968 HEK-293T 1
37866714 10.1016/j.bmcl.2023.129532 Indoleamine 2,3-dioxygenase 1 1

Data from ChEMBL 36 via Core Engine