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Compound Detail

CHEMBL3289646

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Cc1ccc(N2CCN(CCCOc3ccc(F)cc3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289646
Phase Preclinical
Structure Type MOL
InChI Key VFOLOUVNAQBRDB-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.12
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24FN3O
MW 329.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.20

Activity Summary

Ki 10 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.96 8.96 1.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.73 6.715 187.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.58 6.58 260.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.98 5.98 1046.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.6 5.595 2511.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.1 nM 8.96 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 1.096 nM 8.96 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(3) dopamine receptor Ki = 187.0 nM 6.73 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 199.53 nM 6.7 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(1A) dopamine receptor Ki = 260.0 nM 6.58 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(1A) dopamine receptor Ki = 263.03 nM 6.58 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(2) dopamine receptor Ki = 1046.0 nM 5.98 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 1047.13 nM 5.98 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(1B) dopamine receptor Ki = 2511.89 nM 5.6 Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay 24800940
D(1B) dopamine receptor Ki = 2576.0 nM 5.59 Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay 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 D(1B) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2

Data from ChEMBL 36 via Core Engine