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Compound Detail

CHEMBL3289647

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Cc1ccc(N2CCN(CCCSc3ccc(F)cc3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289647
Phase Preclinical
Structure Type MOL
InChI Key FLNJSRMYQSEHEU-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
3.83
ALogP
4
HBA
0
HBD
19.4
PSA (Ų)
0.58
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 C19H24FN3S
MW 345.49
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.46

Activity Summary

Ki 10 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 7.71 7.705 19.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.8 6.785 158.5 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.65 6.65 222.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.0 5.98 1000.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.7 5.685 1995.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 19.5 nM 7.71 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 20.0 nM 7.7 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(3) dopamine receptor Ki = 158.49 nM 6.8 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 170.0 nM 6.77 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(1A) dopamine receptor Ki = 222.0 nM 6.65 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(1A) dopamine receptor Ki = 223.87 nM 6.65 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(2) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 1106.0 nM 5.96 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(1B) dopamine receptor Ki = 1995.26 nM 5.7 Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay 24800940
D(1B) dopamine receptor Ki = 2159.0 nM 5.67 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