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Compound Detail

CHEMBL25924

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CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25924
Phase Preclinical
Structure Type MOL
InChI Key TVYKKVMHDGSECW-OAQYLSRUSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
5.11
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.60
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 C23H21N
MW 311.43
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.70

Activity Summary

Ki 11 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.74 8.74 1.8 3
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.74 8.74 1.8 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.01 8.01 9.8 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.01 8.01 9.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.63 6.63 233.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 5.44 5.44 3630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 Binding affinity towards 5-hydroxytryptamine 1A receptor 12825922
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A rec... 10386940
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytrypt... 8784448
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor express... 11311055
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 Displacement of [3H]8-OH-DPAT from human 5-HT1A assessed as inhibition constant 37172474
5-hydroxytryptamine receptor 7 Ki = 9.78 nM 8.01 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 9.78 nM 8.01 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
5-hydroxytryptamine receptor 7 Ki = 9.78 nM 8.01 Displacement of [3H]5-HT from rat 5-HT7 assessed as inhibition constant 37172474
D(2) dopamine receptor Ki = 233.0 nM 6.63 Displacement of [3H]raclopride from human Dopamine receptor D2A 8784448
D(2) dopamine receptor Ki = 233.0 nM 6.63 Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mou... 11311055
D(1A) dopamine receptor Ki = 3630.0 nM 5.44 Affinity for dopamine receptor D1 binding measured by competition against [3H]-S... 8784448

Literature References

PubMed DOI Target Context # Activities
8784448 10.1021/jm960189i Rattus norvegicus 6
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 7 5
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 1A 1
10386940 10.1016/s0960-894x(99)00232-2 5-hydroxytryptamine receptor 1A 1
8784448 10.1021/jm960189i 5-hydroxytryptamine receptor 1A 1
8784448 10.1021/jm960189i D(1A) dopamine receptor 1
8784448 10.1021/jm960189i D(2) dopamine receptor 1
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 1A 1
11311055 10.1021/jm0108505 D(2) dopamine receptor 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 7 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine