Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL19130

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19130
Phase Preclinical
Structure Type MOL
InChI Key QNBCPLWFVGLFHO-CYBMUJFWSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
2.56
ALogP
4
HBA
3
HBD
63.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO3
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.79

Activity Summary

IC50 5 meas. best 8.0
Ki 4 meas. best 9.42
Kd 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.42 9.42 0.4 2
D(2) dopamine receptor
CHEMBL217
 Kd 8.96 8.96 1.1 1
Dopamine receptor
CHEMBL2096970
 Ki 8.66 8.66 2.2 1
Dopamine receptor
CHEMBL2093868
 IC50 8.0 6.68 10.0 2
Dopamine receptor
CHEMBL2096970
 IC50 8.0 7.18 10.0 3
D(1A) dopamine receptor
CHEMBL265
 Ki 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.38 nM 9.42 Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radio... 1971309
D(2) dopamine receptor Ki = 0.38 nM 9.42 Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membran... 18313931
D(2) dopamine receptor Kd = 1.1 nM 8.96 Compound was evaluated for the ability to displace [3H]spiperone at Dopamine rec... 2524592
Dopamine receptor Ki = 2.18 nM 8.66 Agonistic activity against calf striatal Dopamine receptor using [3H]- ADTN radi... 1971309
Dopamine receptor IC50 = 10.0 nM 8.0 Inhibition of [3H]apomorphine binding to calf caudate membrane preparation (p4) 7310821
Dopamine receptor IC50 = 10.0 nM 8.0 Tested for binding to dopamine receptor using [3H]- ADTN as radioligand in calf ... 7120288
Dopamine receptor IC50 = 11.0 nM 7.96 Tested for binding to dopamine receptor using [3H]apomorphine as radioligand in ... 7120288
D(1A) dopamine receptor Ki = 800.0 nM 6.1 Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radi... 1971309
Dopamine receptor IC50 = 2600.0 nM 5.58 Tested for binding to dopamine receptor using [3H]spiroperidol as radioligand in... 7120288
Dopamine receptor IC50 = 4400.0 nM 5.36 Inhibition of [3H]spiroperidol binding to calf caudate membrane preparation (p4) 7310821

Literature References

PubMed DOI Target Context # Activities
7120288 10.1021/jm00350a021 Dopamine receptor 3
7310821 10.1021/jm00144a014 Dopamine receptor 2
7310821 10.1021/jm00144a014 Adenylate cyclase 1
7120288 10.1021/jm00350a021 Adenylate cyclase 1
2524592 10.1021/jm00126a009 D(2) dopamine receptor 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
18313931 10.1016/j.bmc.2008.02.038 D(2) dopamine receptor 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine