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Compound Detail

CHEMBL18026

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O=C(CCc1ccc(O)cc1)NCCc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18026
Phase Preclinical
Structure Type MOL
InChI Key XJOMECIQGMSDHB-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.39
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO3
MW 285.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 4.72
Ki 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.74 4.74 18210.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.72 19030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 18210.0 nM 4.74 Uncompetitive inhibition of baker's yeast alpha-glucosidase using pNPG as substr... 26974386
Unchecked IC50 = 19030.0 nM 4.72 Inhibition of baker's yeast alpha-glucosidase using pNPG as substrate by spectro... 26974386

Literature References

PubMed DOI Target Context # Activities
26974386 10.1016/j.ejmech.2016.02.044 Unchecked 2
9111292 10.1021/jm960449w Human immunodeficiency virus type 1 integrase 1
16442796 10.1016/j.bmcl.2006.01.022 Tyrosinase 1
16442796 10.1016/j.bmcl.2006.01.022 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine