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Compound Detail

CHEMBL26907

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Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26907
Phase Preclinical
Structure Type MOL
InChI Key QQYBSVWWEQVBIX-HXUWFJFHSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
5.12
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.66
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23NO
MW 341.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.91

Activity Summary

Ki 11 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.37 8.005 4.3 2
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.64 7.5367 23.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.31 6.905 48.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.6 5.535 2500.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 4.3 nM 8.37 Displacement of [3H]5-HT from rat SERT 17228858
5-hydroxytryptamine receptor 7 Ki = 23.0 nM 7.64 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
Sodium-dependent serotonin transporter Ki = 23.0 nM 7.64 Displacement of [3H]5-HT from rat SERT 17228858
5-hydroxytryptamine receptor 7 Ki = 25.12 nM 7.6 Binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor was determine... 14667218
5-hydroxytryptamine receptor 7 Ki = 43.1 nM 7.37 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
5-hydroxytryptamine receptor 1A Ki = 48.8 nM 7.31 Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor express... 11311055
5-hydroxytryptamine receptor 1A Ki = 319.0 nM 6.5 Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor express... 11311055
D(2) dopamine receptor Ki = 2500.0 nM 5.6 Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mou... 11311055
D(2) dopamine receptor Ki = 3380.0 nM 5.47 Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mou... 11311055
5-hydroxytryptamine receptor 1A Ki = 49000.0 nM 4.31 Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor 17228858

Literature References

PubMed DOI Target Context # Activities
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 7 10
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 1A 2
11311055 10.1021/jm0108505 D(2) dopamine receptor 2
17228858 10.1021/jm060959i D(2) dopamine receptor 2
17228858 10.1021/jm060959i 5-hydroxytryptamine receptor 1A 2
17228858 10.1021/jm060959i Sodium-dependent serotonin transporter 2
14667218 10.1021/jm030841r 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine