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Compound Detail

CHEMBL26188

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26188
Phase Preclinical
Structure Type MOL
InChI Key JYOIFSSKXBNYGV-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.03
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O2
MW 367.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.35

Activity Summary

Ki 8 meas. best 8.7
EC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.7 8.7 2.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 8.11 7.5 7.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.05 6.97 90.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 6.81 6.81 154.9 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.0 nM 8.7 Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat br... 3172131
5-hydroxytryptamine receptor 1A Ki = 2.0 nM 8.7 Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus usin... 1652026
5-hydroxytryptamine receptor 1A Ki = 1.995 nM 8.7 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
D(3) dopamine receptor Ki = 7.8 nM 8.11 Binding affinity to D3 receptor 22100258
D(2) dopamine receptor Ki = 90.0 nM 7.05 Binding affinity to D2 short receptor 22100258
D(3) dopamine receptor Ki = 128.0 nM 6.89 Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO c... 16335915
D(2) dopamine receptor Ki = 130.0 nM 6.89 Binding affinity to D2 long receptor 22100258
D(3) dopamine receptor EC50 = 154.88 nM 6.81 Intrinsic activity against dopamine receptor D3 by Eu-GTP binding assay 16335915
D(4) dopamine receptor Ki = 170.0 nM 6.77 Binding affinity to D4 receptor 22100258

Literature References

PubMed DOI Target Context # Activities
16335915 10.1021/jm050729o D(3) dopamine receptor 3
3172131 10.1021/jm00118a018 5-hydroxytryptamine receptor 1A 2
22100258 10.1016/j.bmc.2011.10.063 D(2) dopamine receptor 2
1652026 10.1021/jm00112a043 5-hydroxytryptamine receptor 1A 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1
22100258 10.1016/j.bmc.2011.10.063 D(3) dopamine receptor 1
22100258 10.1016/j.bmc.2011.10.063 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine