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Compound Detail

CHEMBL2057451

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COc1cc2c(cc1OC)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057451
Phase Preclinical
Structure Type MOL
InChI Key BEZZGCHAIFWOPE-IBGZPJMESA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.98
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.83
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 C21H25NO2
MW 323.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.58

Activity Summary

IC50 4 meas. best 6.17
Ki 4 meas. best 6.65
EC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 6.65 6.65 223.6 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.47 6.47 337.7 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 6.17 6.17 684.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 5.94 5.94 1155.3 2
D(2) dopamine receptor
CHEMBL217
 EC50 4.79 4.79 16190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 223.61 nM 6.65 Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293... 22748706
D(2) dopamine receptor Ki = 223.61 nM 6.65 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor Ki = 337.7 nM 6.47 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor Ki = 337.78 nM 6.47 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor IC50 = 684.0 nM 6.17 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor IC50 = 684.01 nM 6.17 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(2) dopamine receptor IC50 = 1155.3 nM 5.94 Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293... 22748706
D(2) dopamine receptor IC50 = 1155.3 nM 5.94 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(2) dopamine receptor EC50 = 16190.0 nM 4.79 Affinity Assay: Each medicament was dissolved in serum-free F12 culture medium c... -

Literature References

PubMed DOI Target Context # Activities
22748706 10.1016/j.bmc.2012.05.057 D(2) dopamine receptor 2
22748706 10.1016/j.bmc.2012.05.057 D(1A) dopamine receptor 2
22748706 10.1016/j.bmc.2012.05.057 5-hydroxytryptamine receptor 2A 1
22748706 10.1016/j.bmc.2012.05.057 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine