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

CHEMBL53294

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

Basic Information

ChEMBL ID CHEMBL53294
Phase Preclinical
Structure Type MOL
InChI Key WNNMRMNAGNMVEW-MRXNPFEDSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.64
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO3
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.96

Activity Summary

Ki 11 meas. best 9.77
IC50 4 meas. best 8.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.77 8.562 0.2 5
D(3) dopamine receptor
CHEMBL234
 Ki 8.99 8.99 1.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 8.99 8.49 1.0 2
Dopamine receptor
CHEMBL2096970
 Ki 8.42 8.42 3.8 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.09 8.09 8.1 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.75 5.5633 1780.0 3
D(1A) dopamine receptor
CHEMBL265
 IC50 5.48 5.48 3300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.17 nM 9.77 Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radio... 1971309
D(2) dopamine receptor Ki = 0.17 nM 9.77 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
D(2) dopamine receptor IC50 = 1.02 nM 8.99 Binding affinity against Dopamine receptor D2 from rat brain corpus striatum mem... 2147956
D(3) dopamine receptor Ki = 1.02 nM 8.99 Displacement of [3H]domperidone from human dopamine D3 receptor expressed in hum... 21666830
D(2) dopamine receptor Ki = 1.3 nM 8.89 Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum 18251489
Dopamine receptor Ki = 3.84 nM 8.42 Agonistic activity against calf striatal Dopamine receptor using [3H]- ADTN radi... 1971309
D(2) dopamine receptor Ki = 5.1 nM 8.29 Displacement of [3H]domperidone from dopamine D2 receptor high binding site in S... 21666830
D(1A) dopamine receptor Ki = 8.1 nM 8.09 Binding affinity to dopamine D1 receptor high binding site by radioligand displa... 21666830
D(2) dopamine receptor IC50 = 10.2 nM 7.99 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
D(2) dopamine receptor Ki = 810.0 nM 6.09 Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprag... 21666830
D(1A) dopamine receptor Ki = 1780.0 nM 5.75 Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radi... 1971309
D(1A) dopamine receptor Ki = 1800.0 nM 5.75 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858
D(1A) dopamine receptor IC50 = 3340.0 nM 5.48 Binding affinity against Dopamine receptor D1 from rat brain corpus striatum mem... 2147956
D(1A) dopamine receptor IC50 = 3300.0 nM 5.48 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858
D(1A) dopamine receptor Ki = 6450.0 nM 5.19 Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum 18251489

Literature References

PubMed DOI Target Context # Activities
17228858 10.1021/jm060959i D(2) dopamine receptor 2
17228858 10.1021/jm060959i D(1A) dopamine receptor 2
21666830 10.1021/ml1001689 D(2) dopamine receptor 2
21666830 10.1021/ml1001689 D(1A) dopamine receptor 2
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
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
18251489 10.1021/jm701045j D(1A) dopamine receptor 1
18251489 10.1021/jm701045j D(2) dopamine receptor 1
18251489 10.1021/jm701045j Unchecked 1
21666830 10.1021/ml1001689 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine