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Compound Detail

CHEMBL281923

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CO[C@@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281923
Phase Preclinical
Structure Type MOL
InChI Key JVZCJQBRRXZMQR-UZLBHIALSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
3.66
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO
MW 291.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.35

Activity Summary

Ki 9 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.96 8.96 1.1 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.96 8.96 1.1 2
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.96 8.96 1.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.77 7.77 16.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.77 7.77 17.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.15 7.15 71.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.1 nM 8.96 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 1.1 nM 8.96 Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor 10753471
Sodium-dependent serotonin transporter Ki = 1.1 nM 8.96 Displacement of [3H]5-HT from rat SERT 17228858
5-hydroxytryptamine receptor 7 Ki = 1.096 nM 8.96 Displacement of [3H]5CT from 5HT7 receptor 20346662
5-hydroxytryptamine receptor 1A Ki = 16.9 nM 7.77 Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor wh... 10753471
5-hydroxytryptamine receptor 1A Ki = 17.0 nM 7.77 Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor 17228858
D(2) dopamine receptor Ki = 71.0 nM 7.15 Binding affinity towards Dopamine receptor D2 12825922
D(2) dopamine receptor Ki = 71.0 nM 7.15 Displacement of [3H]raclopride from human Dopamine receptor D2A 10753471
D(2) dopamine receptor Ki = 71.0 nM 7.15 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858

Literature References

PubMed DOI Target Context # Activities
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 1
12825922 10.1021/jm030030n D(2) dopamine receptor 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 7 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 1A 1
10753471 10.1021/jm9911433 D(2) dopamine receptor 1
17228858 10.1021/jm060959i D(2) dopamine receptor 1
17228858 10.1021/jm060959i 5-hydroxytryptamine receptor 1A 1
17228858 10.1021/jm060959i Sodium-dependent serotonin transporter 1
20346662 10.1016/j.bmcl.2010.03.012 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine