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Compound Detail

CHEMBL4534306

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COc1ccc(/C=C/C(C)=N/NC(N)=S)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534306
Phase Preclinical
Structure Type MOL
InChI Key OFEYIKOYDNFBGI-YUQKSTFXSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
1.93
ALogP
4
HBA
2
HBD
68.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N3O2S
MW 279.37
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.71

Activity Summary

IC50 8 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.82 6.1213 150.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 150.0 nM 6.82 Antitubercular activity against oxygen-deprived Mycobacterium tuberculosis H37Rv... 27437078
Mycobacterium tuberculosis IC50 = 190.0 nM 6.72 Antitubercular activity against oxygen-deprived Mycobacterium tuberculosis H37Rv... 27437078
Mycobacterium tuberculosis IC50 = 790.0 nM 6.1 Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R2 ATCC 358... 27437078
Mycobacterium tuberculosis IC50 = 980.0 nM 6.01 Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as bac... 27437078
Mycobacterium tuberculosis IC50 = 1100.0 nM 5.96 Antitubercular activity against Mycobacterium tuberculosis H37Rv RIF-R1 harborin... 27437078
Mycobacterium tuberculosis IC50 = 1200.0 nM 5.92 Antitubercular activity against Mycobacterium tuberculosis H37Rv RIF-R2 ATCC 358... 27437078
Mycobacterium tuberculosis IC50 = 1300.0 nM 5.89 Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R1 harborin... 27437078
Mycobacterium tuberculosis IC50 = 2800.0 nM 5.55 Antitubercular activity against Mycobacterium tuberculosis H37Rv FQ-R1 harboring... 27437078

Literature References

PubMed DOI Target Context # Activities
27437078 10.1021/acsmedchemlett.6b00088 Mycobacterium tuberculosis 23
27437078 10.1021/acsmedchemlett.6b00088 THP-1 1
27437078 10.1021/acsmedchemlett.6b00088 Mycobacteroides abscessus 1
27437078 10.1021/acsmedchemlett.6b00088 Mycobacterium avium 1

Data from ChEMBL 36 via Core Engine