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Compound Detail

CHEMBL120055

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Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120055
Phase Preclinical
Structure Type MOL
InChI Key DWSOZYFSYVOVOC-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.71
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.68
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 C23H28N4O2
MW 392.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

Ki 6 meas. best 9.1
EC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.22 9.22 0.6 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.1 8.88 0.8 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.11 8.105 7.7 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D EC50 = 0.6 nM 9.22 Compound was tested for its ability inhibit forskolin-stimulated activity of ade... -
5-hydroxytryptamine receptor 1D Ki = 0.8 nM 9.1 Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta 7658447
5-hydroxytryptamine receptor 1D Ki = 0.87 nM 9.06 Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor beta was d... -
5-hydroxytryptamine receptor 1D Ki = 2.1 nM 8.68 Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor alpha was ... -
5-hydroxytryptamine receptor 1D Ki = 2.08 nM 8.68 Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha 7658447
5-hydroxytryptamine receptor 1A Ki = 7.7 nM 8.11 Binding affinity towards cloned human 5-hydroxy tryptamine 1A (5-HT1A) receptor ... -
5-hydroxytryptamine receptor 1A Ki = 8.0 nM 8.1 Binding affinity for cloned human 5-hydroxytryptamine 1A receptor 7658447
5-hydroxytryptamine receptor 1A EC50 = 110.0 nM 6.96 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 5-hydroxytryptamine receptor 2C 1
- 10.1016/0960-894X(95)00091-7 Serotonin 2 (5-HT2) receptor 1
- 10.1016/0960-894X(95)00091-7 5-hydroxytryptamine receptor 3A 1
- 10.1016/0960-894X(95)00091-7 5-hydroxytryptamine receptor 4 1
- 10.1016/0960-894X(95)00091-7 Adrenergic receptor alpha-1 1
- 10.1016/0960-894X(95)00091-7 Adenosine receptor A2b 1
- 10.1016/0960-894X(95)00091-7 Histamine H1 receptor 1
- 10.1016/0960-894X(95)00091-7 Muscarinic acetylcholine receptor M4 1
- 10.1016/0960-894X(95)00091-7 D(2) dopamine receptor 1
7658447 10.1021/jm00018a020 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine