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Compound Detail

CHEMBL1221888

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CC(=O)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221888
Phase Preclinical
Structure Type MOL
InChI Key KDIFLHQRDPSWHT-IYKVGLELSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
0.62
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H22O5
MW 246.30
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 1.64

Activity Summary

EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caenorhabditis elegans
CHEMBL613135
 EC50 6.92 6.63 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caenorhabditis elegans EC50 = 120.0 nM 6.92 Induction of dauer formation in wild type Caenorhabditis elegans Bristol N12 at ... 17558398
Caenorhabditis elegans EC50 = 460.0 nM 6.34 Induction of dauer formation in wild type Caenorhabditis elegans Bristol N12 at ... 17558398

Literature References

PubMed DOI Target Context # Activities
17558398 10.1038/nchembio.2007.3 Caenorhabditis elegans 9

Data from ChEMBL 36 via Core Engine