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Compound Detail

CHEMBL154048

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O=C(O)[C@]1(O)C=C[C@@H](OCc2ccc(F)cc2)[C@H](O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154048
Phase Preclinical
Structure Type MOL
InChI Key PXSKKBZAYJWXBJ-BZPMIXESSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
0.85
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15FO5
MW 282.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.61

Activity Summary

Ki 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-dehydroquinate dehydratase
CHEMBL5276
 Ki 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-dehydroquinate dehydratase Ki = 70000.0 nM 4.16 In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquin... 14667226

Literature References

PubMed DOI Target Context # Activities
14667226 10.1021/jm030987q 3-dehydroquinate dehydratase 1

Data from ChEMBL 36 via Core Engine