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Compound Detail

CHEMBL1256169

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O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256169
Phase Preclinical
Structure Type MOL
InChI Key IJSPBXBGZJAXBL-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

583.8
MW (Da)
7.40
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H45NO2
MW 583.82
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.31

Activity Summary

Ki 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.52 7.52 30.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.42 7.42 38.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.85 6.775 140.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 Ki 5.55 5.51 2800.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
D(3) dopamine receptor Ki = 38.0 nM 7.42 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
D(2) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(2) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
Unchecked Ki = 2800.0 nM 5.55 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
Unchecked Ki = 3400.0 nM 5.47 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
D(1A) dopamine receptor Ki = 4900.0 nM 5.31 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