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Compound Detail

CHEMBL4539586

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COc1ccc(-c2csc(N/N=C(C)/C=C/c3ccc(OC)c(OC)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539586
Phase Preclinical
Structure Type MOL
InChI Key LHIYCQMVSSGFGN-QOZUZQNYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
5.34
ALogP
7
HBA
1
HBD
65.0
PSA (Ų)
0.40
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 C22H23N3O3S
MW 409.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.00

Activity Summary

IC50 6 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.1 4.96 8000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 8000.0 nM 5.1 Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R2 ATCC 358... 27437078
Mycobacterium tuberculosis IC50 = 8400.0 nM 5.08 Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as bac... 27437078
Mycobacterium tuberculosis IC50 = 8700.0 nM 5.06 Antitubercular activity against Mycobacterium tuberculosis H37Rv RIF-R2 ATCC 358... 27437078
Mycobacterium tuberculosis IC50 = 11000.0 nM 4.96 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 = 23000.0 nM 4.64 Antitubercular activity against Mycobacterium tuberculosis H37Rv FQ-R1 harboring... 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