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Compound Detail

CHEMBL3759860

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COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)C)CC2)C[C@H]1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3759860
Phase Preclinical
Structure Type MOL
InChI Key WCDPZBYIZZTNIC-RBBKRZOGSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

481.0
MW (Da)
2.64
ALogP
6
HBA
2
HBD
97.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37ClN4O4
MW 481.04
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -1.03

Activity Summary

EC50 1 meas. best 7.34
IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL4317
 EC50 7.34 7.34 45.7 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 IC50 6.87 6.87 134.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 483.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1189.09 nM Rattus norvegicus
T1/2 0.98 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 EC50 = 45.71 nM 7.34 Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae... 26761776
5-hydroxytryptamine receptor 4 IC50 = 134.0 nM 6.87 Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African gre... 26761776

Literature References

PubMed DOI Target Context # Activities
26761776 10.1016/j.ejmech.2015.12.006 Rattus norvegicus 9
26761776 10.1016/j.ejmech.2015.12.006 5-hydroxytryptamine receptor 4 4
26761776 10.1016/j.ejmech.2015.12.006 D(2) dopamine receptor 2
26761776 10.1016/j.ejmech.2015.12.006 Beta-1 adrenergic receptor 1
26761776 10.1016/j.ejmech.2015.12.006 Substance-K receptor 1
26761776 10.1016/j.ejmech.2015.12.006 Somatostatin receptor type 2 1
26761776 10.1016/j.ejmech.2015.12.006 Mu-type opioid receptor 1
26761776 10.1016/j.ejmech.2015.12.006 Kappa-type opioid receptor 1
26761776 10.1016/j.ejmech.2015.12.006 Muscarinic acetylcholine receptor M3 1
26761776 10.1016/j.ejmech.2015.12.006 Muscarinic acetylcholine receptor M2 1
26761776 10.1016/j.ejmech.2015.12.006 Motilin receptor 1
26761776 10.1016/j.ejmech.2015.12.006 D(3) dopamine receptor 1
26761776 10.1016/j.ejmech.2015.12.006 Cholecystokinin receptor type A 1
26761776 10.1016/j.ejmech.2015.12.006 Adrenergic receptor alpha-2 1
26761776 10.1016/j.ejmech.2015.12.006 Adrenergic receptor alpha-1 1
26761776 10.1016/j.ejmech.2015.12.006 5-hydroxytryptamine receptor 3A 1
26761776 10.1016/j.ejmech.2015.12.006 5-hydroxytryptamine receptor 2B 1
26761776 10.1016/j.ejmech.2015.12.006 5-hydroxytryptamine receptor 2A 1
26761776 10.1016/j.ejmech.2015.12.006 5-hydroxytryptamine receptor 1B 1
26761776 10.1016/j.ejmech.2015.12.006 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine