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Compound Detail

CHEMBL5271330

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O=C(Nc1ccc(-c2ccc(F)nc2)cc1)c1cc2sc(NCCN3CCOCC3)nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271330
Phase Preclinical
Structure Type MOL
InChI Key PSZGQPCAPUSPIX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
4.56
ALogP
8
HBA
2
HBD
79.4
PSA (Ų)
0.38
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 -2.26

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 7.0 6.605 100.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4183 hr Homo sapiens
T1/2 0.76 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 100.0 nM 7.0 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682
Mycobacterium tuberculosis IC50 = 610.0 nM 6.21 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
33075682 10.1016/j.bmc.2020.115797 No relevant target 2

Data from ChEMBL 36 via Core Engine