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Compound Detail

CHEMBL5268713

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COc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCN5CCOCC5)nc4s3)cc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268713
Phase Preclinical
Structure Type MOL
InChI Key HETXOFBCKZJMMA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.42
ALogP
9
HBA
2
HBD
88.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O3S2
MW 495.63
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.18

Activity Summary

IC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.72 6.295 190.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Homo sapiens
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 190.0 nM 6.72 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 expr... 33075682
Mycobacterium tuberculosis IC50 = 1350.0 nM 5.87 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