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Compound Detail

CHEMBL124012

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CC(=O)c1ccc(C#CCC2(C)SC(O)=C(C)C2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124012
Phase Preclinical
Structure Type MOL
InChI Key DLHBNFNBMMSQCI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.20
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O4S
MW 316.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.48

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7000.0 nM 5.16 Inhibitory activity against recombinant Mycobacterium tuberculosis beta-ketoacyl... 14698162

Literature References

PubMed DOI Target Context # Activities
14698162 10.1016/j.bmcl.2003.10.061 Unchecked 1

Data from ChEMBL 36 via Core Engine