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Compound Detail

CHEMBL493697

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COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493697
Phase Preclinical
Structure Type MOL
InChI Key MFUWMPKHVOQTMZ-HSZRJFAPSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
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 7.85 1.4 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.25 7.215 56.2 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.78 6.625 166.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.71 6.6 195.0 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 cloned 5HT1A receptor expressed in huma... 18817363
5-hydroxytryptamine receptor 1A Ki = 44.67 nM 7.35 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in... 23252794
5-hydroxytryptamine receptor 1A Ki = 44.67 nM 7.35 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in... 27662034
Alpha-1D adrenergic receptor Ki = 56.23 nM 7.25 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 cloned alpha1D adrenoceptor expressed in... 18817363
Alpha-1A adrenergic receptor Ki = 165.96 nM 6.78 Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor ... 23252794
Alpha-1B adrenergic receptor Ki = 194.98 nM 6.71 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 cloned Alpha-1B adrenoceptor expressed i... 18817363
Alpha-1A adrenergic receptor Ki = 338.84 nM 6.47 Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in... 18817363

Literature References

PubMed DOI Target Context # Activities
18817363 10.1021/jm800461k 5-hydroxytryptamine receptor 1A 3
18817363 10.1021/jm800461k PC-3 3
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
18817363 10.1021/jm800461k Alpha-1A adrenergic receptor 2
18817363 10.1021/jm800461k Alpha-1B adrenergic receptor 2
18817363 10.1021/jm800461k Alpha-1D adrenergic receptor 2
23252794 10.1021/jm301525w Alpha-1D adrenergic receptor 1
23252794 10.1021/jm301525w Alpha-1A adrenergic receptor 1
23252794 10.1021/jm301525w Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine