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Compound Detail

CHEMBL5282383

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O=C(Nc1ccc(Cl)cc1)c1cc2sc(N3CCCCC3)nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5282383
Phase Preclinical
Structure Type MOL
InChI Key PDMZPBFBXLJTPA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
5.25
ALogP
5
HBA
1
HBD
45.2
PSA (Ų)
0.68
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN3OS2
MW 377.92
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.41

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 6.46 110.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 0.375 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 = 1100.0 nM 5.96 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