Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1170454

BUTYLALPHAMAN
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170454
Name BUTYLALPHAMAN
Phase Preclinical
Structure Type MOL
InChI Key BZANQLIRVMZFOS-ZJDVBMNYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
-1.40
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.44
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 C10H20O6
MW 236.26
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 2.11

Activity Summary

Kd 3 meas. best 6.82
EC50 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.82 6.8167 151.0 3
Unchecked
CHEMBL612545
 EC50 6.61 6.61 245.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 151.0 nM 6.82 Binding affinity to Escherichia coli FimH by surface plasmon resonance assay 20507142
Unchecked Kd = 151.0 nM 6.82 Binding affinity to Escherichia coli J96 FimH lectin domain (Phe1 to Thr158) exp... 24900609
Unchecked Kd = 153.6 nM 6.81 Binding affinity to Escherichia coli J96 FimH lectin domain (Phe1 to Thr158) exp... 24900609
Unchecked EC50 = 245.0 nM 6.61 Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... 20507142

Literature References

PubMed DOI Target Context # Activities
20507142 10.1021/jm100438s Unchecked 3
24900609 10.1021/ml400269v Unchecked 2

Data from ChEMBL 36 via Core Engine