Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5284665

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(NC(=O)c2cc3sc(N(C)C)nc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284665
Phase Preclinical
Structure Type MOL
InChI Key VKUDFLNNJZEUAY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.68
ALogP
6
HBA
1
HBD
54.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3O2S2
MW 333.44
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.22

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.57 6.185 270.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3933 hr Homo sapiens
T1/2 0.2283 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 270.0 nM 6.57 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682
Mycobacterium tuberculosis IC50 = 1600.0 nM 5.8 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682

Literature References

PubMed DOI Target Context # Activities
33075682 10.1016/j.bmc.2020.115797 Mycobacterium tuberculosis 2
33075682 10.1016/j.bmc.2020.115797 ADMET 2

Data from ChEMBL 36 via Core Engine