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Compound Detail

CHEMBL2391149

(+)-ENTERODIOL
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OC[C@@H](Cc1cccc(O)c1)[C@@H](CO)Cc1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391149
Name (+)-ENTERODIOL
Phase Preclinical
Structure Type MOL
InChI Key DWONJCNDULPHLV-HZPDHXFCSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
2.10
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H22O4
MW 302.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.74

Activity Summary

Ki 2 meas. best 4.39
IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8600.0 1
Unchecked
CHEMBL612545
 Ki 4.39 4.21 40300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8600.0 nM 5.07 Inhibition of pig pancreas soluble alpha-amylase using 4-nitrophenyl-alpha-D-mal... 23583514
Unchecked Ki = 40300.0 nM 4.39 Non-competitive inhibition of pig pancreas soluble alpha-amylase using 4-nitroph... 23583514
Unchecked Ki = 94100.0 nM 4.03 Non-competitive inhibition of pig pancreas soluble alpha-amylase using 4-nitroph... 23583514

Literature References

PubMed DOI Target Context # Activities
23583514 10.1016/j.bmcl.2013.03.029 Unchecked 7

Data from ChEMBL 36 via Core Engine