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Compound Detail

CHEMBL4071929

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COCOc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071929
Phase Preclinical
Structure Type MOL
InChI Key RTQVMPUWTJFEJK-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.00
ALogP
6
HBA
1
HBD
58.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
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 0.17

Activity Summary

Ki 7 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.2 9.2 0.6 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.29 7.29 51.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.18 7.18 66.1 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.1 7.1 79.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.98 6.98 104.7 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.55 6.55 281.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.54 6.54 288.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.631 nM 9.2 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in... 27662034
D(4) dopamine receptor Ki = 51.29 nM 7.29 Displacement of [3H]N-methylspiperone from recombinant human D4 receptor express... 27662034
D(3) dopamine receptor Ki = 66.07 nM 7.18 Displacement of [3H]N-methylspiperone from recombinant human D3 receptor express... 27662034
Alpha-1D adrenergic receptor Ki = 79.43 nM 7.1 Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor... 27662034
D(2) dopamine receptor Ki = 104.71 nM 6.98 Displacement of [3H]N-methylspiperone from recombinant human D2 receptor express... 27662034
Alpha-1A adrenergic receptor Ki = 281.84 nM 6.55 Displacement of [3H]prazosin from recombinant human alpha-1a adrenergic receptor... 27662034
Alpha-1B adrenergic receptor Ki = 288.4 nM 6.54 Displacement of [3H]prazosin from recombinant human alpha-1b adrenergic receptor... 27662034

Literature References

PubMed DOI Target Context # Activities
27662034 10.1016/j.ejmech.2016.09.026 Unchecked 6
27662034 10.1016/j.ejmech.2016.09.026 5-hydroxytryptamine receptor 1A 3
27662034 10.1016/j.ejmech.2016.09.026 Mus musculus 3
27662034 10.1016/j.ejmech.2016.09.026 Alpha-1D adrenergic receptor 1
27662034 10.1016/j.ejmech.2016.09.026 Alpha-1B adrenergic receptor 1
27662034 10.1016/j.ejmech.2016.09.026 Alpha-1A adrenergic receptor 1
27662034 10.1016/j.ejmech.2016.09.026 D(2) dopamine receptor 1
27662034 10.1016/j.ejmech.2016.09.026 D(3) dopamine receptor 1
27662034 10.1016/j.ejmech.2016.09.026 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine