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Compound Detail

CHEMBL270735

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CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)C(=O)C(C)(C(=O)OC)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270735
Phase Preclinical
Structure Type MOL
InChI Key AWPSWILWXHEXFW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.45
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O7
MW 386.40
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.37

Activity Summary

Ki 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Ki 6.92 6.92 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 Ki = 120.0 nM 6.92 Inhibition of purified human recombinant IDO 18318466
Indoleamine 2,3-dioxygenase 1 Ki = 120.0 nM 6.92 Binding affinity to IDO1 (unknown origin) assessed as inhibition constant 33341650

Literature References

PubMed DOI Target Context # Activities
18318466 10.1021/jm7014155 Indoleamine 2,3-dioxygenase 1 1
33341650 10.1016/j.ejmech.2020.113071 Indoleamine 2,3-dioxygenase 1 1

Data from ChEMBL 36 via Core Engine