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Compound Detail

CHEMBL442951

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

Basic Information

ChEMBL ID CHEMBL442951
Phase Preclinical
Structure Type MOL
InChI Key HOVAGTYPODGVJG-VOQCIKJUSA-N
2
Targets
36
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

194.2
MW (Da)
-2.57
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H14O6
MW 194.18
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 2.57

Activity Summary

Kd 34 meas. best 4.25
IC50 1 meas. best 4.16
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.25 4.25 55700.0 1
PA-I galactophilic lectin
CHEMBL3351196
 IC50 4.16 4.16 70000.0 1
PA-I galactophilic lectin
CHEMBL3351196
 Kd 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 55700.0 nM 4.25 Binding affinity to recombinant Pseudomonas aeruginosa LecA expressed in Escheri... 34542288
PA-I galactophilic lectin IC50 = 70000.0 nM 4.16 Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constan... 35777073
PA-I galactophilic lectin Kd = 70000.0 nM 4.16 Binding affinity to Pseudomonas aeruginosa LecA by ITC method 25419855

Literature References

PubMed DOI Target Context # Activities
25419855 10.1021/jm500038p Pseudomonas aeruginosa 11
- 10.1016/0960-894X(96)00196-5 Raji 10
34795863 10.1021/acsmedchemlett.1c00371 Unchecked 8
34542288 10.1021/acs.jmedchem.1c01241 Unchecked 4
18539029 10.1016/j.bmcl.2008.05.066 Unchecked 4
29398539 10.1016/j.bmcl.2018.01.040 Lipopolysaccharide heptosyltransferase 1 2
34795863 10.1021/acsmedchemlett.1c00371 Galectin-8 2
31938460 10.1021/acsmedchemlett.9b00396 Galectin-4 2
31938460 10.1021/acsmedchemlett.9b00396 Galectin-8 2
31938460 10.1021/acsmedchemlett.9b00396 Galectin-9 2
34795863 10.1021/acsmedchemlett.1c00371 Galectin-4 2
34795863 10.1021/acsmedchemlett.1c00371 Galectin-9 2
20538469 10.1016/j.bmc.2010.05.040 Galectin-7 1
- 10.1039/C2MD20286G HeLa 1
20538469 10.1016/j.bmc.2010.05.040 Galectin-9 1
20538469 10.1016/j.bmc.2010.05.040 Galectin-8 1
35777073 10.1021/acs.jmedchem.1c01039 PA-I galactophilic lectin 1
18539029 10.1016/j.bmcl.2008.05.066 Galectin-2 1
18674915 10.1016/j.bmc.2008.06.044 Galectin-3 1
- 10.1016/0960-894X(95)00120-I Type 1 InsP3 receptor isoform S2 1

Data from ChEMBL 36 via Core Engine