Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2312225

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312225
Phase Preclinical
Structure Type MOL
InChI Key MFUWMPKHVOQTMZ-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.03
ALogP
6
HBA
1
HBD
58.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO5
MW 449.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.13

Activity Summary

Ki 9 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.85 8.85 1.4 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.18 7.18 66.1 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.49 6.49 323.6 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.47 6.47 338.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.413 nM 8.85 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in... 23252794
5-hydroxytryptamine receptor 1A Ki = 1.413 nM 8.85 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in... 27662034
5-hydroxytryptamine receptor 1A Ki = 1.413 nM 8.85 Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ... 30844609
Alpha-1D adrenergic receptor Ki = 66.07 nM 7.18 Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor ... 23252794
Alpha-1D adrenergic receptor Ki = 66.07 nM 7.18 Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor... 30844609
Alpha-1B adrenergic receptor Ki = 323.59 nM 6.49 Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor ... 23252794
Alpha-1B adrenergic receptor Ki = 323.59 nM 6.49 Displacement of [3H]Prazosin from human recombinant alpha 1B adrenergic receptor... 30844609
Alpha-1A adrenergic receptor Ki = 338.84 nM 6.47 Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor ... 23252794
Alpha-1A adrenergic receptor Ki = 338.84 nM 6.47 Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor... 30844609

Literature References

PubMed DOI Target Context # Activities
23252794 10.1021/jm301525w 5-hydroxytryptamine receptor 1A 3
23252794 10.1021/jm301525w PC-3 3
27662034 10.1016/j.ejmech.2016.09.026 5-hydroxytryptamine receptor 1A 3
23252794 10.1021/jm301525w Alpha-1D adrenergic receptor 1
23252794 10.1021/jm301525w Alpha-1B adrenergic receptor 1
23252794 10.1021/jm301525w Alpha-1A adrenergic receptor 1
30844609 10.1016/j.ejmech.2019.02.056 Alpha-1A adrenergic receptor 1
30844609 10.1016/j.ejmech.2019.02.056 Alpha-1B adrenergic receptor 1
30844609 10.1016/j.ejmech.2019.02.056 Alpha-1D adrenergic receptor 1
30844609 10.1016/j.ejmech.2019.02.056 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine