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Compound Detail

CHEMBL3289642

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O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289642
Phase Preclinical
Structure Type MOL
InChI Key JLUQWCZYPJKNMK-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

372.9
MW (Da)
4.05
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClFN2O
MW 372.87
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.15

Activity Summary

Ki 8 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.21 8.21 6.1 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.19 6.19 641.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.81 5.81 1543.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.61 5.605 2477.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 6.1 nM 8.21 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 6.166 nM 8.21 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(1A) dopamine receptor Ki = 641.0 nM 6.19 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(1A) dopamine receptor Ki = 645.65 nM 6.19 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(2) dopamine receptor Ki = 1543.0 nM 5.81 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 1548.82 nM 5.81 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 2477.0 nM 5.61 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 2511.89 nM 5.6 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940

Literature References

PubMed DOI Target Context # Activities
24800940 10.1016/j.bmc.2014.04.026 D(1A) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(2) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine