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Compound Detail

CHEMBL121913

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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121913
Phase Preclinical
Structure Type MOL
InChI Key QZWGOZASIAHHGS-UHFFFAOYSA-N
1
Targets
8
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
1.70
ALogP
8
HBA
1
HBD
93.8
PSA (Ų)
0.59
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 C18H22ClN5O3
MW 391.86
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.53

Activity Summary

Ki 5 meas. best 9.0
EC50 2 meas. best 8.35
Kd 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 Kd 9.15 9.15 0.7 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 9.0 8.462 1.0 5
5-hydroxytryptamine receptor 4
CHEMBL1875
 EC50 8.35 7.765 4.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Kd = 0.7 nM 9.15 ,Antagonism of stimulation of 5-hydroxytryptamine receptor on the L-type calcium... 11020291
5-hydroxytryptamine receptor 4 Ki = 1.0 nM 9.0 Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 2.47 nM 8.61 Binding affinity was determined against cloned 5-hydroxytryptamine 4C receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 3.5 nM 8.46 Binding affinity was determined against cloned 5-hydroxytryptamine 4A receptor i... 11020291
5-hydroxytryptamine receptor 4 EC50 = 4.5 nM 8.35 Concentration required to produce half-maximal response against 5-hydroxytryptam... 11020291
5-hydroxytryptamine receptor 4 Ki = 7.03 nM 8.15 Binding affinity was determined against cloned 5-hydroxytryptamine 4D receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 8.1 nM 8.09 Binding affinity was determined against cloned 5-hydroxytryptamine 4B receptor i... 11020291
5-hydroxytryptamine receptor 4 EC50 = 66.0 nM 7.18 Concentration required to produce half-maximal response against 5-hydroxytryptam... 11020291

Literature References

PubMed DOI Target Context # Activities
11020291 10.1021/jm0009538 5-hydroxytryptamine receptor 4 8

Data from ChEMBL 36 via Core Engine