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Compound Detail

CHEMBL421064

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NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421064
Phase Preclinical
Structure Type MOL
InChI Key IPCSHRNCCTZQAU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.40
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.69
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 C22H26N4O2
MW 378.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 9.4
EC50 2 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.4 9.115 0.4 4
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.35 9.35 0.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.98 7.96 10.4 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.4 nM 9.4 Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta 7658447
5-hydroxytryptamine receptor 1D EC50 = 0.45 nM 9.35 Compound was tested for its ability inhibit forskolin-stimulated activity of ade... -
5-hydroxytryptamine receptor 1D Ki = 0.6 nM 9.22 Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor beta was d... -
5-hydroxytryptamine receptor 1D Ki = 1.2 nM 8.92 Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor alpha was ... -
5-hydroxytryptamine receptor 1D Ki = 1.2 nM 8.92 Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha 7658447
5-hydroxytryptamine receptor 1A Ki = 10.4 nM 7.98 Binding affinity for cloned human 5-hydroxytryptamine 1A receptor 7658447
5-hydroxytryptamine receptor 1A Ki = 11.4 nM 7.94 Binding affinity towards cloned human 5-hydroxy tryptamine 1A (5-HT1A) receptor ... -
5-hydroxytryptamine receptor 1A EC50 = 50.0 nM 7.3 Compound was tested for its ability to inhibit forskolin-stimulated activity of ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00091-7 5-hydroxytryptamine receptor 1D 3
- 10.1016/0960-894X(95)00091-7 5-hydroxytryptamine receptor 1A 2
7658447 10.1021/jm00018a020 5-hydroxytryptamine receptor 1D 2
7658447 10.1021/jm00018a020 Oryctolagus cuniculus 2
- 10.1016/0960-894X(95)00091-7 Oryctolagus cuniculus 1
7658447 10.1021/jm00018a020 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine