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Compound Detail

CHEMBL4539172

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COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539172
Phase Preclinical
Structure Type MOL
InChI Key APTYFSWOWPQQLR-JYZGUWOMSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
5.35
ALogP
8
HBA
1
HBD
74.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O4S
MW 439.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 7 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.15 4.9517 7100.0 6
THP-1
CHEMBL614245
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 7100.0 nM 5.15 Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R2 ATCC 358... 27437078
Mycobacterium tuberculosis IC50 = 7400.0 nM 5.13 Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as bac... 27437078
Mycobacterium tuberculosis IC50 = 9200.0 nM 5.04 Antitubercular activity against Mycobacterium tuberculosis H37Rv RIF-R1 harborin... 27437078
Mycobacterium tuberculosis IC50 = 12000.0 nM 4.92 Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R1 harborin... 27437078
Mycobacterium tuberculosis IC50 = 18000.0 nM 4.75 Antitubercular activity against Mycobacterium tuberculosis H37Rv FQ-R1 harboring... 27437078
Mycobacterium tuberculosis IC50 = 19000.0 nM 4.72 Antitubercular activity against Mycobacterium tuberculosis H37Rv RIF-R2 ATCC 358... 27437078
THP-1 IC50 = 38000.0 nM 4.42 Cytotoxicity in differentiated human THP1 cells assessed as reduction in cell vi... 27437078

Literature References

PubMed DOI Target Context # Activities
27437078 10.1021/acsmedchemlett.6b00088 Mycobacterium tuberculosis 17
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