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Compound Detail

CHEMBL43116

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COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43116
Phase Preclinical
Structure Type MOL
InChI Key ZQKYJYUHIBOEHV-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.33
ALogP
6
HBA
1
HBD
58.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO5
MW 423.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.30

Activity Summary

Ki 9 meas. best 10.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.17 8.6767 0.1 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 10.17 10.17 0.1 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.33 9.33 0.5 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 9.27 9.27 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.06761 nM 10.17 Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ... 11931617
Alpha-1D adrenergic receptor Ki = 0.06761 nM 10.17 Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells 16302814
Alpha-1D adrenergic receptor Ki = 0.06761 nM 10.17 Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cel... 20801662
Alpha-1A adrenergic receptor Ki = 0.4677 nM 9.33 Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells 16302814
Alpha-1A adrenergic receptor Ki = 0.4677 nM 9.33 Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cell... 20801662
Alpha-1B adrenergic receptor Ki = 0.537 nM 9.27 Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells 16302814
Alpha-1B adrenergic receptor Ki = 0.537 nM 9.27 Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cel... 20801662
5-hydroxytryptamine receptor 1A Ki = 11.75 nM 7.93 Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT... 16302814
5-hydroxytryptamine receptor 1A Ki = 11.75 nM 7.93 Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeL... 20801662

Literature References

PubMed DOI Target Context # Activities
16302814 10.1021/jm0580398 PC-3 4
16302814 10.1021/jm0580398 5-hydroxytryptamine receptor 1A 3
10425105 10.1021/jm9910324 Alpha-1A adrenergic receptor 2
10425105 10.1021/jm9910324 Alpha-1B adrenergic receptor 2
10425105 10.1021/jm9910324 Alpha-1D adrenergic receptor 2
16302814 10.1021/jm0580398 Alpha-1A adrenergic receptor 2
16302814 10.1021/jm0580398 Alpha-1B adrenergic receptor 2
16302814 10.1021/jm0580398 Alpha-1D adrenergic receptor 2
20801662 10.1016/j.bmc.2010.08.002 Alpha-1A adrenergic receptor 2
20801662 10.1016/j.bmc.2010.08.002 Alpha-1B adrenergic receptor 2
20801662 10.1016/j.bmc.2010.08.002 Alpha-1D adrenergic receptor 2
10425105 10.1021/jm9910324 5-hydroxytryptamine receptor 1A 1
11931617 10.1021/jm011066n 5-hydroxytryptamine receptor 1A 1
20801662 10.1016/j.bmc.2010.08.002 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine