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Compound Detail

CHEMBL2312537

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c1ccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312537
Phase Preclinical
Structure Type MOL
InChI Key ZCYQPTKLMLTYQD-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
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 9.23 0.6 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.44 8.44 3.6 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.92 6.92 120.2 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.77 6.77 169.8 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 recombinant 5HT1A receptor expressed in... 23252794
5-hydroxytryptamine receptor 1A Ki = 0.5888 nM 9.23 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in... 27662034
5-hydroxytryptamine receptor 1A Ki = 0.5888 nM 9.23 Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ... 30844609
Alpha-1D adrenergic receptor Ki = 3.631 nM 8.44 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 recombinant alpha 1D adrenergic receptor... 30844609
Alpha-1B adrenergic receptor Ki = 120.23 nM 6.92 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 recombinant alpha 1B adrenergic receptor... 30844609
Alpha-1A adrenergic receptor Ki = 169.82 nM 6.77 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 recombinant alpha 1A adrenergic receptor... 30844609

Literature References

PubMed DOI Target Context # Activities
23252794 10.1021/jm301525w PC-3 9
23252794 10.1021/jm301525w 5-hydroxytryptamine receptor 1A 3
27662034 10.1016/j.ejmech.2016.09.026 5-hydroxytryptamine receptor 1A 3
30844609 10.1016/j.ejmech.2019.02.056 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

Data from ChEMBL 36 via Core Engine