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Compound Detail

CHEMBL3115580

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1OCCCCF)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115580
Phase Preclinical
Structure Type MOL
InChI Key VVDXCOWMJWSXIU-FSRHSHDFSA-N
Parent Compound CHEMBL3139475
Active Moiety CHEMBL3139475
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
4.00
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28FNO7
MW 449.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.08

Activity Summary

Ki 8 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.49 7.485 32.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.84 6.61 144.5 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.94 5.94 1148.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 32.36 nM 7.49 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 144.54 nM 6.84 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 156.0 nM 6.81 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 354.81 nM 6.45 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 452.0 nM 6.34 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(1A) dopamine receptor Ki = 1160.0 nM 5.94 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 1148.15 nM 5.94 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578

Literature References

PubMed DOI Target Context # Activities
24325578 10.1021/jm401384w D(2) dopamine receptor 4
24325578 10.1021/jm401384w D(3) dopamine receptor 2
24325578 10.1021/jm401384w D(1A) dopamine receptor 2
24325578 10.1021/jm401384w Unchecked 1
24325578 10.1021/jm401384w D(1B) dopamine receptor 1
24325578 10.1021/jm401384w D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine