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Compound Detail

CHEMBL193664

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c1ccc(-c2cnn[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193664
Phase Preclinical
Structure Type MOL
InChI Key LUEYUHCBBXWTQT-UHFFFAOYSA-N
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

145.2
MW (Da)
1.47
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.66
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 C8H7N3
MW 145.16
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.20

Activity Summary

IC50 9 meas. best 6.75
Ki 2 meas. best 7.16
Kd 1 meas. best 3.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 2
CHEMBL3922
 Ki 7.16 7.16 70.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 6.75 6.025 180.0 2
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 5.05 4.3775 8900.0 4
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Ki 4.65 4.65 22500.0 1
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Kd 3.0 3.0 990000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 2 Ki = 70.0 nM 7.16 Inhibitory constant against human methionine aminopeptidase 2 16134930
Indoleamine 2,3-dioxygenase 1 IC50 = 180.0 nM 6.75 Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis 22616902
Indoleamine 2,3-dioxygenase 1 IC50 = 5000.0 nM 5.3 Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as b... 20055453
Indoleamine 2,3-dioxygenase 1 IC50 = 8900.0 nM 5.05 Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analys... 22616902
Indoleamine 2,3-dioxygenase 1 Ki = 22500.0 nM 4.65 Uncompetitive inhibition of human recombinant indoleamine-2,3-dioxygenase expres... 21925773
Indoleamine 2,3-dioxygenase 1 IC50 = 60000.0 nM 4.22 Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI 20055453
Indoleamine 2,3-dioxygenase 1 IC50 = 70000.0 nM 4.16 Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blocka... 20055453
Indoleamine 2,3-dioxygenase 1 IC50 = 83000.0 nM 4.08 Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) over... 22616902
Kelch-like ECH-associated protein 1 Kd = 990000.0 nM 3.0 Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 ... 33818106

Literature References

PubMed DOI Target Context # Activities
22616902 10.1021/jm300260v Indoleamine 2,3-dioxygenase 1 4
21925773 10.1016/j.ejmech.2011.08.044 Indoleamine 2,3-dioxygenase 1 4
20055453 10.1021/jm9014718 Indoleamine 2,3-dioxygenase 1 3
33818106 10.1021/acs.jmedchem.0c02094 Kelch-like ECH-associated protein 1 3
20055453 10.1021/jm9014718 ADMET 2
22616902 10.1021/jm300260v No relevant target 2
22616902 10.1021/jm300260v Tryptophan 2,3-dioxygenase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
16134930 10.1021/jm050408c Methionine aminopeptidase 2 1
20055453 10.1021/jm9014718 HEK293 1
33557523 10.1021/acs.jmedchem.0c01968 HEK-293T 1
33557523 10.1021/acs.jmedchem.0c01968 Indoleamine 2,3-dioxygenase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
27469130 10.1016/j.bmcl.2016.07.031 HEK-293T 1
27469130 10.1016/j.bmcl.2016.07.031 Indoleamine 2,3-dioxygenase 1 1
27469130 10.1016/j.bmcl.2016.07.031 Indoleamine 2,3-dioxygenase 2 1
28720329 10.1016/j.bmc.2017.07.003 Indoleamine 2,3-dioxygenase 1 1
22616902 10.1021/jm300260v Unchecked 1
22616902 10.1021/jm300260v HepG2 1
20055453 10.1021/jm9014718 Tryptophan 2,3-dioxygenase 1

Data from ChEMBL 36 via Core Engine