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Compound Detail

CHEMBL123377

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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123377
Phase Preclinical
Structure Type MOL
InChI Key NILZUNSWBMWMBN-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
2.91
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.60
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 C20H24ClN3O3
MW 389.88
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

Ki 5 meas. best 7.9
IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 7.9 7.628 12.5 5
5-hydroxytryptamine receptor 4
CHEMBL5017
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 12.5 nM 7.9 Binding affinity was determined against cloned 5-hydroxytryptamine 4C receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 14.3 nM 7.84 Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 23.0 nM 7.64 Binding affinity was determined against cloned 5-hydroxytryptamine 4A receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 32.0 nM 7.5 Binding affinity was determined against cloned 5-hydroxytryptamine 4D receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 55.0 nM 7.26 Binding affinity was determined against cloned 5-hydroxytryptamine 4B receptor i... 11020291
5-hydroxytryptamine receptor 4 IC50 = 100.0 nM 7.0 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50%... 9046352

Literature References

PubMed DOI Target Context # Activities
11020291 10.1021/jm0009538 5-hydroxytryptamine receptor 4 5
9046352 10.1021/jm960320m 5-hydroxytryptamine receptor 4 3

Data from ChEMBL 36 via Core Engine