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Compound Detail

CHEMBL4582915

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COc1ccc(O)c(-c2csc(N/N=C(C)/C=C/c3ccc(OC)c(OC)c3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582915
Phase Preclinical
Structure Type MOL
InChI Key ZQBDENVSRHJFSD-WGSZZJPSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
5.04
ALogP
8
HBA
2
HBD
85.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O4S
MW 425.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 23000.0 nM 4.64 Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as bac... 27437078

Literature References

PubMed DOI Target Context # Activities
27437078 10.1021/acsmedchemlett.6b00088 Mycobacterium tuberculosis 2

Data from ChEMBL 36 via Core Engine