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Compound Detail

CHEMBL1258036

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O=C(CCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258036
Phase Preclinical
Structure Type MOL
InChI Key FMZYTGKVWBHUEI-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.49
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.46
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 C30H33FN2O
MW 456.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.44

Activity Summary

Ki 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.0 8.0 9.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.72 7.69 19.0 2
Unchecked
CHEMBL612545
 Ki 7.15 6.81 71.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.92 6.92 120.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.35 6.35 450.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 9.9 nM 8.0 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
D(2) dopamine receptor Ki = 19.0 nM 7.72 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(2) dopamine receptor Ki = 22.0 nM 7.66 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
Unchecked Ki = 71.0 nM 7.15 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(4) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
Unchecked Ki = 340.0 nM 6.47 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
5-hydroxytryptamine receptor 2A Ki = 450.0 nM 6.35 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
D(1A) dopamine receptor Ki = 590.0 nM 6.23 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