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Compound Detail

CHEMBL6006853

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O=C1CC[C@@H](CSc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6006853
Phase Preclinical
Structure Type MOL
InChI Key SLLXVGYMAFUANL-QMMMGPOBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
2.59
ALogP
7
HBA
3
HBD
112.6
PSA (Ų)
0.22
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13BrFN5O3S
MW 430.26
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.43 7.43 37.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 37.5 nM 7.43 Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia... -

Data from ChEMBL 36 via Core Engine