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Compound Detail

CHEMBL1170455

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

Basic Information

ChEMBL ID CHEMBL1170455
Phase Preclinical
Structure Type MOL
InChI Key NIDYWHLDTIVRJT-BNDIWNMDSA-N
3
Targets
28
Activities
3
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
-0.23
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H26O6
MW 278.35
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 1.91

Activity Summary

Kd 19 meas. best 8.51
IC50 8 meas. best 7.23
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.51 7.3782 3.1 11
Type 1 fimbrin D-mannose specific adhesin
CHEMBL4837
 Kd 8.3 7.6763 5.0 8
Type 1 fimbrin D-mannose specific adhesin
CHEMBL4837
 IC50 7.23 6.415 58.9 4
Unchecked
CHEMBL612545
 IC50 7.19 6.1467 65.0 3
Unchecked
CHEMBL612545
 EC50 7.05 7.05 89.0 1
Escherichia coli
CHEMBL354
 IC50 4.11 4.11 77100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 34300.0 ng.hr.mL-1 Mus musculus
AUC 2469300.0 ng.hr.mL-1 Mus musculus
Cmax 125740.97 nM Mus musculus
Cmax 3417998.92 nM Mus musculus
Cmax 144000.0 nM Mus musculus
T1/2 0.2167 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 3.1 nM 8.51 Binding affinity to Escherichia coli J96 FimH lectin domain (Phe1 to Thr158) exp... 24900609
Unchecked Kd = 5.0 nM 8.3 Binding affinity to Escherichia coli FimH by surface plasmon resonance assay 20507142
Type 1 fimbrin D-mannose specific adhesin Kd = 5.0 nM 8.3 Binding affinity to Escherichia coli K-12 FimH assessed as dissociation constant... 23795713
Type 1 fimbrin D-mannose specific adhesin Kd = 5.0 nM 8.3 Binding affinity to Escherichia coli FimH -
Type 1 fimbrin D-mannose specific adhesin Kd = 5.0 nM 8.3 Binding affinity to Escherichia coli FimH assessed as dissociation constant by S... 35777073
Type 1 fimbrin D-mannose specific adhesin Kd = 7.0 nM 8.15 Binding affinity to Escherichia coli FimH assessed as dissociation constant by I... 23795713
Unchecked Kd = 7.0 nM 8.15 Binding affinity to Escherichia coli FimH lectin domain 24476493
Unchecked Kd = 7.3 nM 8.14 Binding affinity to Escherichia coli J96 FimH lectin domain (Phe1 to Thr158) exp... 24900609
Type 1 fimbrin D-mannose specific adhesin Kd = 17.1 nM 7.77 Binding affinity to Escherichia coli J96 wild type FimH lectin domain expressed ... 24476493
Type 1 fimbrin D-mannose specific adhesin Kd = 19.2 nM 7.72 Binding affinity to Escherichia coli J96 wild type FimH lectin domain expressed ... 24476493
Unchecked Kd = 28.3 nM 7.55 Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-s... 38367495
Unchecked Kd = 28.3 nM 7.55 Displacement of fluorescently labeled 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3... 25666045
Unchecked Kd = 28.9 nM 7.54 Binding affinity to Escherichia coli recombinant 6-His-tagged FimH CRD expressed... 25666045
Unchecked Kd = 35.6 nM 7.45 Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Le... 33340913
Type 1 fimbrin D-mannose specific adhesin Kd = 36.8 nM 7.43 Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Le... 33340913
Type 1 fimbrin D-mannose specific adhesin IC50 = 58.9 nM 7.23 Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed... -
Unchecked IC50 = 65.0 nM 7.19 Displacement of biotinylated-TM PAA from Escherichia coli FimH expressed in Esch... 23088608
Type 1 fimbrin D-mannose specific adhesin IC50 = 65.6 nM 7.18 Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-... 21962988
Unchecked IC50 = 73.0 nM 7.14 Displacement of [TMPAA]-biotin from Escherichia coli His6-tagged FimH carbohydra... 22519985
Type 1 fimbrin D-mannose specific adhesin IC50 = 73.0 nM 7.14 Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expres... 21105658

Literature References

PubMed DOI Target Context # Activities
21105658 10.1021/jm101011y Escherichia coli 4
21105658 10.1021/jm101011y No relevant target 4
21105658 10.1021/jm101011y ADMET 4
21105658 10.1021/jm101011y Plasma 4
24476493 10.1021/jm401666c Type 1 fimbrin D-mannose specific adhesin 4
- 10.1039/C4MD00093E Type 1 fimbrin D-mannose specific adhesin 4
28471659 10.1021/acs.jmedchem.7b00342 No relevant target 3
20507142 10.1021/jm100438s Unchecked 3
23795713 10.1021/jm400723n Escherichia coli 3
28471659 10.1021/acs.jmedchem.7b00342 Unchecked 3
25666045 10.1021/jm501524q ADMET 3
23795713 10.1021/jm400723n Type 1 fimbrin D-mannose specific adhesin 3
24476493 10.1021/jm401666c Unchecked 3
21105658 10.1021/jm101011y Type 1 fimbrin D-mannose specific adhesin 3
22519985 10.1021/jm300192x Unchecked 2
22519985 10.1021/jm300192x Escherichia coli 2
21962988 10.1016/j.bmc.2011.08.057 Unchecked 2
25666045 10.1021/jm501524q Unchecked 2
21962988 10.1016/j.bmc.2011.08.057 ADMET 2
21962988 10.1016/j.bmc.2011.08.057 No relevant target 2

Data from ChEMBL 36 via Core Engine