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Compound Detail

CHEMBL5290102

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O=C(Nc1ccc(-c2ccc(F)cc2)cn1)c1cc2sc(NCCN3CCOCC3)nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290102
Phase Preclinical
Structure Type MOL
InChI Key BGAGRZQUWFPJKQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
4.56
ALogP
8
HBA
2
HBD
79.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22FN5O2S2
MW 483.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.38

Activity Summary

IC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.44 5.885 360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 360.0 nM 6.44 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682
Mycobacterium tuberculosis IC50 = 4700.0 nM 5.33 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 No relevant target 2

Data from ChEMBL 36 via Core Engine