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Compound Detail

CHEMBL5088387

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CCCCNC(=O)Nc1cc(/C(=N/O)Nc2ccc(F)c(Br)c2)ccc1N(CC(C)C)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088387
Phase Preclinical
Structure Type MOL
InChI Key ZBBNURYNHPCFQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

550.5
MW (Da)
6.88
ALogP
4
HBA
4
HBD
89.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37BrFN5O2
MW 550.52
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 5.51 5.51 3110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 3110.0 nM 5.51 Inhibition of IDO1 in human HeLa cells 34560264

Literature References

PubMed DOI Target Context # Activities
34560264 10.1016/j.bmcl.2021.128373 Indoleamine 2,3-dioxygenase 1 2

Data from ChEMBL 36 via Core Engine