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Compound Detail

CHEMBL28056

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

Basic Information

ChEMBL ID CHEMBL28056
Phase Preclinical
Structure Type MOL
InChI Key APEZAWGOFKUHCA-JOCHJYFZSA-N
7
Targets
23
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
5.29
ALogP
2
HBA
0
HBD
27.0
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 C25H22N2
MW 350.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.31

Activity Summary

Ki 23 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.0 8.38 1.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.42 8.05 3.8 2
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.42 8.268 3.8 5
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.85 6.665 142.0 4
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.85 6.85 140.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.3 5.955 498.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.3 6.0667 498.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.0 nM 9.0 Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells us... 12161155
5-hydroxytryptamine receptor 7 Ki = 3.79 nM 8.42 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 3.79 nM 8.42 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
5-hydroxytryptamine receptor 7 Ki = 3.79 nM 8.42 Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor 15267230
Sodium-dependent serotonin transporter Ki = 3.8 nM 8.42 Displacement of [3H]5-HT from rat SERT 17228858
5-hydroxytryptamine receptor 7 Ki = 3.79 nM 8.42 Displacement of [3H]-LSD from human 5-HT7 receptor expresssed in stable HEK cell... 32631561
5-hydroxytryptamine receptor 7 Ki = 3.79 nM 8.42 Displacement of [3H]5-HT from rat 5-HT7 assessed as inhibition constant 37172474
5-hydroxytryptamine receptor 7 Ki = 3.981 nM 8.4 Binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor was determine... 14667218
5-hydroxytryptamine receptor 7 Ki = 20.8 nM 7.68 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 20.8 nM 7.68 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
Sodium-dependent serotonin transporter Ki = 21.0 nM 7.68 Displacement of [3H]5-HT from rat SERT 17228858
5-hydroxytryptamine receptor 1A Ki = 142.0 nM 6.85 Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor express... 11311055
5-hydroxytryptamine receptor 1A Ki = 142.0 nM 6.85 Displacement of [3H]8-OH-DPAT from human 5-HT1A assessed as inhibition constant 37172474
5-hydroxytryptamine receptor 1A Ki = 142.0 nM 6.85 Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable C... 32631561
5-hydroxytryptamine receptor 1A Ki = 140.0 nM 6.85 Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor 17228858
5-hydroxytryptamine receptor 1A Ki = 142.0 nM 6.85 Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor 15267230
D(2) dopamine receptor Ki = 498.0 nM 6.3 Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mou... 11311055
D(2) dopamine receptor Ki = 498.0 nM 6.3 Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat 15267230
D(2) dopamine receptor Ki = 500.0 nM 6.3 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
5-hydroxytryptamine receptor 1A Ki = 778.0 nM 6.11 Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor express... 11311055

Literature References

PubMed DOI Target Context # Activities
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 7 9
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 1A 2
11311055 10.1021/jm0108505 D(2) dopamine receptor 2
15267230 10.1021/jm0498102 5-hydroxytryptamine receptor 7 2
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 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
15267230 10.1021/jm0498102 D(2) dopamine receptor 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 1A 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 7 1
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 7 1
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 1A 1
15267230 10.1021/jm0498102 Unchecked 1
15267230 10.1021/jm0498102 5-hydroxytryptamine receptor 1A 1
12161155 10.1016/s0960-894x(02)00438-9 5-hydroxytryptamine receptor 7 1
14667218 10.1021/jm030841r 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine