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Compound Detail

CHEMBL4857086

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CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2cccc(C)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857086
Phase Preclinical
Structure Type MOL
InChI Key HOTAARNYDWLVIM-MBOZVWFJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.9
MW (Da)
5.53
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.75
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN2O
MW 370.92
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.32 7.32 48.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL1075294
 IC50 6.92 6.92 121.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 48.0 nM 7.32 Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hr... 34267885
Indoleamine 2,3-dioxygenase 1 IC50 = 121.0 nM 6.92 Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hr... 34267885

Literature References

PubMed DOI Target Context # Activities
34267885 10.1021/acsmedchemlett.1c00236 Indoleamine 2,3-dioxygenase 1 2
34267885 10.1021/acsmedchemlett.1c00236 ADMET 2

Data from ChEMBL 36 via Core Engine