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Compound Detail

CHEMBL466932

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CCCN1C(=O)N(C)C(C(=O)OC)(C2=CC(=O)c3[nH]ccc3C2=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466932
Phase Preclinical
Structure Type MOL
InChI Key REFYXRYHEVXVAI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
0.54
ALogP
6
HBA
1
HBD
116.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O6
MW 359.34
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.38

Activity Summary

Ki 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Ki 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 Ki = 420.0 nM 6.38 Inhibition of human recombinant indoleamine 2,3-dioxygenase 18393489

Literature References

PubMed DOI Target Context # Activities
18393489 10.1021/jm800143h Indoleamine 2,3-dioxygenase 1 1

Data from ChEMBL 36 via Core Engine