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Compound Detail

CHEMBL2059590

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CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059590
Phase Preclinical
Structure Type MOL
InChI Key ZQMXTDPQEHZTBG-KOUNCHBCSA-N
2
Targets
7
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
2.51
ALogP
6
HBA
1
HBD
73.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N6O2
MW 466.63
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

EC50 5 meas. best 8.6
Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 EC50 8.6 8.2 2.5 4
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 8.0 8.0 10.0 2
5-hydroxytryptamine receptor 4
CHEMBL5017
 EC50 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 730.0 ng.hr.mL-1 Rattus norvegicus
AUC 730.0 ng.hr.mL-1 Rattus norvegicus
Cmax 544.33 nM Rattus norvegicus
Cmax 544.33 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
T1/2 3.2 hr Rattus norvegicus
T1/2 3.2 hr Rattus norvegicus
T1/2 90.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 EC50 = 2.512 nM 8.6 Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-lev... 22683222
5-hydroxytryptamine receptor 4 EC50 = 6.31 nM 8.2 5-HT4C receptor-mediated exchange of GDP for europium labeled GTP (pEC50) 22683222
5-hydroxytryptamine receptor 4 EC50 = 10.0 nM 8.0 Agonist activity at human 5HT4C receptor expressed in a cell line expressing rec... 22683222
5-hydroxytryptamine receptor 4 EC50 = 10.0 nM 8.0 Agonist activity at 5HT4 receptor in guinea pig colon assessed as longitudinal m... 22683222
5-hydroxytryptamine receptor 4 EC50 = 10.0 nM 8.0 Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells a... 22959244
5-hydroxytryptamine receptor 4 Ki = 10.0 nM 8.0 Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in ... 22683222
5-hydroxytryptamine receptor 4 Ki = 10.0 nM 8.0 Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in ... 22959244

Literature References

PubMed DOI Target Context # Activities
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 4 10
22683222 10.1016/j.bmcl.2012.05.034 Rattus norvegicus 7
22959244 10.1016/j.bmcl.2012.08.051 Rattus norvegicus 4
22959244 10.1016/j.bmcl.2012.08.051 5-hydroxytryptamine receptor 4 3
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 1D 2
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 2A 2
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 2B 2
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 2C 2
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 7 2
22959244 10.1016/j.bmcl.2012.08.051 Unchecked 1
22959244 10.1016/j.bmcl.2012.08.051 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 6 1
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 5A 1
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 3A 1
22683222 10.1016/j.bmcl.2012.05.034 Cavia porcellus 1
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 1B 1
22683222 10.1016/j.bmcl.2012.05.034 5-hydroxytryptamine receptor 1A 1
22683222 10.1016/j.bmcl.2012.05.034 Caco-2 1
22683222 10.1016/j.bmcl.2012.05.034 Liver microsomes 1
22683222 10.1016/j.bmcl.2012.05.034 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine