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Compound Detail

CHEMBL2234448

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COc1ccccc1N1CCN(CC2COC3(CCCCC3)O2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2234448
Phase Preclinical
Structure Type MOL
InChI Key PQIXPACOBOVXFY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
2.89
ALogP
5
HBA
0
HBD
34.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N2O3
MW 346.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.65

Activity Summary

Ki 8 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.29 8.29 5.1 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.04 7.04 91.2 4
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.9 6.9 125.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 5.129 nM 8.29 Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i... 25261823
5-hydroxytryptamine receptor 1A Ki = 5.129 nM 8.29 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27689727
Alpha-1A adrenergic receptor Ki = 91.2 nM 7.04 Binding affinity to adrenergic alpha1A receptor (unknown origin) -
Alpha-1A adrenergic receptor Ki = 91.2 nM 7.04 Binding affinity to adrenergic alpha1A receptor (unknown origin) -
Alpha-1A adrenergic receptor Ki = 91.2 nM 7.04 Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express... 25261823
Alpha-1A adrenergic receptor Ki = 91.2 nM 7.04 Displacement of [3H]prazosin from recombinant human alpha1a adrenergic receptor ... 27689727
Alpha-1B adrenergic receptor Ki = 125.89 nM 6.9 Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express... 25261823
Alpha-1B adrenergic receptor Ki = 125.89 nM 6.9 Displacement of [3H]prazosin from recombinant human alpha1b adrenergic receptor ... 27689727

Literature References

PubMed DOI Target Context # Activities
25261823 10.1016/j.ejmech.2014.09.070 Unchecked 7
25261823 10.1016/j.ejmech.2014.09.070 5-hydroxytryptamine receptor 1A 3
27689727 10.1016/j.ejmech.2016.09.050 5-hydroxytryptamine receptor 1A 3
- 10.1007/s00044-010-9379-1 Alpha-1A adrenergic receptor 2
25261823 10.1016/j.ejmech.2014.09.070 Alpha-1D adrenergic receptor 2
25261823 10.1016/j.ejmech.2014.09.070 Alpha-1B adrenergic receptor 2
25261823 10.1016/j.ejmech.2014.09.070 Alpha-1A adrenergic receptor 2
27689727 10.1016/j.ejmech.2016.09.050 Alpha-1A adrenergic receptor 1
27689727 10.1016/j.ejmech.2016.09.050 Alpha-1B adrenergic receptor 1
27689727 10.1016/j.ejmech.2016.09.050 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine