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Compound Detail

CHEMBL288096

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CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288096
Phase Preclinical
Structure Type MOL
InChI Key HLRBSTGXOFUEHW-OAHLLOKOSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.34
ALogP
4
HBA
3
HBD
63.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO3
MW 311.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.27

Activity Summary

IC50 6 meas. best 10.15
Ki 5 meas. best 10.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 10.28 10.28 0.1 2
D(2) dopamine receptor
CHEMBL339
 IC50 10.15 9.82 0.1 2
Dopamine receptor
CHEMBL2096970
 Ki 8.94 8.94 1.1 1
Dopamine receptor
CHEMBL2093868
 IC50 7.6 6.91 25.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 6.04 6.04 915.0 2
D(1A) dopamine receptor
CHEMBL265
 IC50 5.76 5.76 1720.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.053 nM 10.28 Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radio... 1971309
D(2) dopamine receptor Ki = 0.053 nM 10.28 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
D(2) dopamine receptor IC50 = 0.07 nM 10.15 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
D(2) dopamine receptor IC50 = 0.32 nM 9.49 Binding affinity against Dopamine receptor D2 from rat brain corpus striatum mem... 2147956
Dopamine receptor Ki = 1.15 nM 8.94 Agonistic activity against calf striatal Dopamine receptor using [3H]- ADTN radi... 1971309
Dopamine receptor IC50 = 25.0 nM 7.6 Inhibition of [3H]apomorphine binding to calf caudate membrane preparation (p4) 7310821
Dopamine receptor IC50 = 600.0 nM 6.22 Inhibition of [3H]spiroperidol binding to calf caudate membrane preparation (p4) 7310821
D(1A) dopamine receptor Ki = 915.0 nM 6.04 Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radi... 1971309
D(1A) dopamine receptor Ki = 920.0 nM 6.04 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858
D(1A) dopamine receptor IC50 = 1720.0 nM 5.76 Binding affinity against Dopamine receptor D1 from rat brain corpus striatum mem... 2147956
D(1A) dopamine receptor IC50 = 1720.0 nM 5.76 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858

Literature References

PubMed DOI Target Context # Activities
7310821 10.1021/jm00144a014 Dopamine receptor 2
7277402 10.1021/jm00139a027 Adenylate cyclase type 5 2
17228858 10.1021/jm060959i D(2) dopamine receptor 2
17228858 10.1021/jm060959i D(1A) dopamine receptor 2
7310821 10.1021/jm00144a014 Adenylate cyclase 1
2147956 10.1021/jm00174a002 D(1A) dopamine receptor 1
2147956 10.1021/jm00174a002 D(2) dopamine receptor 1
2147956 10.1021/jm00174a002 Dopamine D1 and D2 receptor 1
7277402 10.1021/jm00139a027 Mus musculus 1
7277402 10.1021/jm00139a027 Papio papio 1
1971309 10.1021/jm00168a040 Dopamine receptor 1
1971309 10.1021/jm00168a040 D(1A) dopamine receptor 1
1971309 10.1021/jm00168a040 D(2) dopamine receptor 1
1971309 10.1021/jm00168a040 Dopamine receptors; D1 & D2 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine