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Compound Detail

CHEMBL493285

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c1ccc(OCCNC[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493285
Phase Preclinical
Structure Type MOL
InChI Key ZCYQPTKLMLTYQD-XMMPIXPASA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.01
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.59
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 C25H27NO3
MW 389.50
Aromatic Rings 3
Heavy Atoms 29

Activity Summary

Ki 9 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.23 8.9633 0.6 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.49 8.465 3.2 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.28 7.1 52.5 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.89 6.83 128.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.5888 nM 9.23 Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in huma... 18817363
5-hydroxytryptamine receptor 1A Ki = 1.479 nM 8.83 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in... 23252794
5-hydroxytryptamine receptor 1A Ki = 1.479 nM 8.83 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in... 27662034
Alpha-1D adrenergic receptor Ki = 3.236 nM 8.49 Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor ... 23252794
Alpha-1D adrenergic receptor Ki = 3.631 nM 8.44 Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in... 18817363
Alpha-1B adrenergic receptor Ki = 52.48 nM 7.28 Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor ... 23252794
Alpha-1B adrenergic receptor Ki = 120.23 nM 6.92 Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed i... 18817363
Alpha-1A adrenergic receptor Ki = 128.82 nM 6.89 Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor ... 23252794
Alpha-1A adrenergic receptor Ki = 169.82 nM 6.77 Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in... 18817363

Literature References

PubMed DOI Target Context # Activities
23252794 10.1021/jm301525w PC-3 12
18817363 10.1021/jm800461k PC-3 4
18817363 10.1021/jm800461k 5-hydroxytryptamine receptor 1A 3
23252794 10.1021/jm301525w 5-hydroxytryptamine receptor 1A 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-1B adrenergic receptor 1
23252794 10.1021/jm301525w Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine