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Compound Detail

CHEMBL43297

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COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43297
Phase Preclinical
Structure Type MOL
InChI Key MWCWNEWLVWIYOH-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.01
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29FN4O2
MW 448.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.02

Activity Summary

Ki 7 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.1 8.71 0.8 4
5-hydroxytryptamine receptor 1D
CHEMBL4297
 Ki 8.54 8.47 2.9 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.791 nM 9.1 In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing hu... 10229627
5-hydroxytryptamine receptor 1A Ki = 1.14 nM 8.94 In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing hu... 10229627
5-hydroxytryptamine receptor 1D Ki = 2.9 nM 8.54 Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determi... 10229627
5-hydroxytryptamine receptor 1D Ki = 4.02 nM 8.4 Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determi... 10229627
5-hydroxytryptamine receptor 1A Ki = 3.96 nM 8.4 In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing hu... 10229627
5-hydroxytryptamine receptor 1A Ki = 3.96 nM 8.4 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor 35939391
Alpha-1A adrenergic receptor Ki = 13.0 nM 7.89 Binding affinity to alpha 1A adrenergic receptor (unknown origin) assessed as in... 35939391

Literature References

PubMed DOI Target Context # Activities
10229627 10.1021/jm980456f Rattus norvegicus 5
10229627 10.1021/jm980456f 5-hydroxytryptamine receptor 1A 3
10229627 10.1021/jm980456f 5-hydroxytryptamine receptor 1D 2
10229627 10.1021/jm980456f ADMET 1
35939391 10.1021/acs.jmedchem.2c00633 Alpha-1A adrenergic receptor 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine