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Compound Detail

CHEMBL1257688

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O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257688
Phase Preclinical
Structure Type MOL
InChI Key ZXZSMMMPXXEGFH-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
5.66
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34FNO2
MW 471.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.03

Activity Summary

Ki 8 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.14 9.14 0.7 1
Unchecked
CHEMBL612545
 Ki 8.54 7.465 2.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.44 8.38 3.6 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 7.72 7.72 19.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.28 7.28 53.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.72 nM 9.14 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
Unchecked Ki = 2.9 nM 8.54 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(2) dopamine receptor Ki = 3.6 nM 8.44 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(2) dopamine receptor Ki = 4.8 nM 8.32 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
5-hydroxytryptamine receptor 2A Ki = 19.0 nM 7.72 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
D(3) dopamine receptor Ki = 53.0 nM 7.28 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
D(1A) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
Unchecked Ki = 410.0 nM 6.39 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 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