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Compound Detail

CHEMBL5280742

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Cc1nc2cc(NC(=O)c3cc4sc(N5CCOCC5)nc4s3)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280742
Phase Preclinical
Structure Type MOL
InChI Key ACHNFASMWVYQSW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.90
ALogP
8
HBA
1
HBD
80.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O3S2
MW 400.49
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.44

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.7 6.54 200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 121.0 mL.min-1.kg-1 Mus musculus
Cmax 781.54 nM Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 0.33 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 200.0 nM 6.7 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682
Mycobacterium tuberculosis IC50 = 420.0 nM 6.38 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682

Literature References

PubMed DOI Target Context # Activities
33075682 10.1016/j.bmc.2020.115797 ADMET 12
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