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Compound Detail

CHEMBL157880

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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157880
Phase Preclinical
Structure Type MOL
InChI Key ZXMWHBBPOHFOLA-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.8
MW (Da)
1.54
ALogP
6
HBA
2
HBD
85.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21ClN2O4
MW 328.80
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.84

Activity Summary

EC50 3 meas. best 8.4
Ki 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 9.0 8.6733 1.0 3
5-hydroxytryptamine receptor 4
CHEMBL5017
 EC50 8.4 8.2333 4.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 1.0 nM 9.0 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 Ki = 2.0 nM 8.7 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 EC50 = 4.0 nM 8.4 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% in... 9046352
5-hydroxytryptamine receptor 4 Ki = 4.8 nM 8.32 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 EC50 = 5.0 nM 8.3 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% in... 9046352
5-hydroxytryptamine receptor 4 EC50 = 10.0 nM 8.0 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% in... 9046352

Literature References

PubMed DOI Target Context # Activities
9046352 10.1021/jm960320m 5-hydroxytryptamine receptor 4 10
9046352 10.1021/jm960320m Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine