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Compound Detail

CHEMBL5289264

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COc1ccc(NC(=O)c2cc3sc(N4CCN(C)CC4)nc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5289264
Phase Preclinical
Structure Type MOL
InChI Key ONAPBGQRGNZWSV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.37
ALogP
7
HBA
1
HBD
57.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O2S2
MW 388.52
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.13

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.96 6.425 110.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.27 hr Homo sapiens
T1/2 0.02333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 110.0 nM 6.96 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682
Mycobacterium tuberculosis IC50 = 1300.0 nM 5.89 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