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Compound Detail

CHEMBL214986

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COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214986
Phase Preclinical
Structure Type MOL
InChI Key KAHMEWANVDFFCQ-PFEQFJNWSA-N
Parent Compound CHEMBL36622
Active Moiety CHEMBL36622
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.51
ALogP
6
HBA
1
HBD
58.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClNO5
MW 381.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

Ki 8 meas. best 7.98
Kd 6 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.98 7.98 10.5 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.95 7.95 11.2 2
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 7.79 7.745 16.2 2
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 7.65 7.65 22.4 1
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 7.64 7.64 22.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.39 7.39 40.7 2
Unchecked
CHEMBL612545
 Kd 7.35 7.35 44.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.14 7.14 72.4 2
Alpha-2A adrenergic receptor
CHEMBL327
 Kd 6.34 6.34 457.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 10.47 nM 7.98 Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expr... 17125266
Alpha-1D adrenergic receptor Ki = 10.47 nM 7.98 Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in... 23124215
Alpha-1A adrenergic receptor Ki = 11.22 nM 7.95 Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expr... 17125266
Alpha-1A adrenergic receptor Ki = 11.22 nM 7.95 Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in... 23124215
Alpha-1A adrenergic receptor Kd = 16.22 nM 7.79 Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline... 17125266
Alpha-1A adrenergic receptor Kd = 19.95 nM 7.7 Activity at adrenergic alpha 1A receptor assessed as antagonsim of noradrenaline... 17125266
Alpha-1D adrenergic receptor Kd = 22.39 nM 7.65 Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline... 17125266
Alpha-1B adrenergic receptor Kd = 22.91 nM 7.64 Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine... 17125266
5-hydroxytryptamine receptor 1A Ki = 40.74 nM 7.39 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus 17125266
5-hydroxytryptamine receptor 1A Ki = 40.74 nM 7.39 Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes... 23124215
Unchecked Kd = 44.67 nM 7.35 Competitive antagonist at alpha-adrenergic receptor in New Zealand rabbit aorta ... 40029
Alpha-1B adrenergic receptor Ki = 72.44 nM 7.14 Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expr... 17125266
Alpha-1B adrenergic receptor Ki = 72.44 nM 7.14 Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in... 23124215
Alpha-2A adrenergic receptor Kd = 457.09 nM 6.34 Activity at adrenergic alpha 2A receptor assessed as antagonism on noradrenaline... 17125266

Literature References

PubMed DOI Target Context # Activities
17125266 10.1021/jm060358r Alpha-1A adrenergic receptor 3
17125266 10.1021/jm060358r Alpha-1B adrenergic receptor 2
17125266 10.1021/jm060358r Alpha-1D adrenergic receptor 2
17125266 10.1021/jm060358r 5-hydroxytryptamine receptor 1A 1
17125266 10.1021/jm060358r Alpha adrenergic receptor (1a and 1d) 1
17125266 10.1021/jm060358r Adrenergic receptors; alpha-1 A & B 1
17125266 10.1021/jm060358r Unchecked 1
17125266 10.1021/jm060358r Alpha-2A adrenergic receptor 1
17125266 10.1021/jm060358r Alpha adrenergic receptor 1A and 1B 1
17125266 10.1021/jm060358r Alpha adrenergic receptor 1A and 1D 1
23124215 10.1016/j.ejmech.2012.09.049 Alpha-1A adrenergic receptor 1
23124215 10.1016/j.ejmech.2012.09.049 Alpha-1B adrenergic receptor 1
23124215 10.1016/j.ejmech.2012.09.049 Alpha-1D adrenergic receptor 1
23124215 10.1016/j.ejmech.2012.09.049 5-hydroxytryptamine receptor 1A 1
40029 10.1021/jm00195a024 Unchecked 1

Data from ChEMBL 36 via Core Engine