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Compound Detail

CHEMBL331347

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C=C/C(C)=C\C1(C)SC(O)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331347
Phase Preclinical
Structure Type MOL
InChI Key HGCGJTZCWZFGBT-SREVYHEPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

210.3
MW (Da)
2.98
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H14O2S
MW 210.30
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.65

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III
CHEMBL3640
 IC50 4.13 4.13 74900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III IC50 = 74900.0 nM 4.13 In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis ... 14552758

Literature References

PubMed DOI Target Context # Activities
14552758 10.1016/j.bmcl.2003.08.015 Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III 1

Data from ChEMBL 36 via Core Engine