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Compound Detail

CHEMBL3115582

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115582
Phase Preclinical
Structure Type MOL
InChI Key RZVJHWFWMXWRBD-GNAFDRTKSA-N
Parent Compound CHEMBL3139265
Active Moiety CHEMBL3139265
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
2.85
ALogP
6
HBA
2
HBD
57.2
PSA (Ų)
0.60
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 C26H34FN3O7
MW 519.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

Ki 12 meas. best 8.3
EC50 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.8 9.8 0.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.3 7.1667 5.0 6
D(3) dopamine receptor
CHEMBL234
 Ki 8.06 8.03 8.7 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.64 7.6 22.9 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.01 5.01 9700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.1585 nM 9.8 Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assess... 24325578
D(2) dopamine receptor Ki = 5.012 nM 8.3 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(2) dopamine receptor Ki = 6.67 nM 8.18 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(3) dopamine receptor Ki = 8.71 nM 8.06 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(4) dopamine receptor Ki = 22.91 nM 7.64 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(4) dopamine receptor Ki = 27.7 nM 7.56 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 218.78 nM 6.66 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 235.0 nM 6.63 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 234.42 nM 6.63 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 252.0 nM 6.6 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(1B) dopamine receptor Ki = 9700.0 nM 5.01 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1B) dopamine receptor Ki = 9772.37 nM 5.01 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578

Literature References

PubMed DOI Target Context # Activities
24325578 10.1021/jm401384w D(2) dopamine receptor 8
24325578 10.1021/jm401384w D(1B) dopamine receptor 2
24325578 10.1021/jm401384w D(4) dopamine receptor 2
24325578 10.1021/jm401384w D(3) dopamine receptor 2
24325578 10.1021/jm401384w Unchecked 1
24325578 10.1021/jm401384w D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine