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Compound Detail

CHEMBL1258494

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COc1ccccc1N1CCN(CCCCNC(=O)c2cc(C)ccc2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258494
Phase Preclinical
Structure Type MOL
InChI Key AAYMNPGQEZYHNE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
3.64
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.69
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 C24H33N3O2
MW 395.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.57

Activity Summary

Ki 8 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.33 8.33 4.7 1
Unchecked
CHEMBL612545
 Ki 7.85 7.825 14.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.77 7.715 17.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.64 7.64 23.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.82 5.82 1500.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.7 nM 8.33 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
Unchecked Ki = 14.0 nM 7.85 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
Unchecked Ki = 16.0 nM 7.8 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
D(2) dopamine receptor Ki = 17.0 nM 7.77 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(2) dopamine receptor Ki = 22.0 nM 7.66 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(4) dopamine receptor Ki = 23.0 nM 7.64 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
5-hydroxytryptamine receptor 2A Ki = 1500.0 nM 5.82 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
D(1A) dopamine receptor Ki = 2100.0 nM 5.68 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776

Literature References

PubMed DOI Target Context # Activities
20839776 10.1021/jm100899z D(2) dopamine receptor 2
20839776 10.1021/jm100899z Unchecked 2
20839776 10.1021/jm100899z D(1A) dopamine receptor 1
20839776 10.1021/jm100899z D(3) dopamine receptor 1
20839776 10.1021/jm100899z D(4) dopamine receptor 1
20839776 10.1021/jm100899z 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine