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Compound Detail

CHEMBL5754431

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O=P(O)(CCCSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5754431
Phase Preclinical
Structure Type MOL
InChI Key SIBVLUONFVBCQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

531.3
MW (Da)
4.97
ALogP
8
HBA
3
HBD
130.1
PSA (Ų)
0.07
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17BrFN4O5PS
MW 531.30
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.47 7.47 34.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 34.1 nM 7.47 Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia... -

Data from ChEMBL 36 via Core Engine