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Compound Detail

CHEMBL3115585

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CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115585
Phase Preclinical
Structure Type MOL
InChI Key GCAJXYRTVDUMNQ-XFULWGLBSA-N
Parent Compound CHEMBL3139393
Active Moiety CHEMBL3139393
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
3.26
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27NO6
MW 353.42
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.80

Activity Summary

Ki 15 meas. best 9.15
EC50 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 10.3 10.3 0.1 1
D(2) dopamine receptor
CHEMBL339
 Ki 9.15 9.15 0.7 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.3 8.27 5.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.2 7.1767 6.3 6
D(3) dopamine receptor
CHEMBL234
 Ki 7.72 6.99 19.1 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.56 5.06 2754.2 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.98 4.97 10471.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.05012 nM 10.3 Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assess... 24325578
D(2) dopamine receptor Ki = 0.7 nM 9.15 Binding affinity to high-affinity state of rat D2L receptor 24325578
D(4) dopamine receptor Ki = 5.012 nM 8.3 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(4) dopamine receptor Ki = 5.7 nM 8.24 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 6.31 nM 8.2 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(2) dopamine receptor Ki = 8.19 nM 8.09 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(3) dopamine receptor Ki = 19.05 nM 7.72 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 151.36 nM 6.82 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 168.0 nM 6.78 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 257.04 nM 6.59 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 260.0 nM 6.58 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(3) dopamine receptor Ki = 547.0 nM 6.26 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(1B) dopamine receptor Ki = 2754.23 nM 5.56 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 10471.29 nM 4.98 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 10900.0 nM 4.96 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1B) dopamine receptor Ki = 27700.0 nM 4.56 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 9
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 D(1A) dopamine receptor 2
24325578 10.1021/jm401384w Unchecked 1

Data from ChEMBL 36 via Core Engine