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Compound Detail

CHEMBL2057457

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COc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057457
Phase Preclinical
Structure Type MOL
InChI Key OGNNKKYFJYJQEU-SFHVURJKSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.67
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.93

Activity Summary

Ki 8 meas. best 7.54
IC50 4 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.54 7.54 28.9 4
D(1A) dopamine receptor
CHEMBL2056
 IC50 7.25 7.25 56.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.79 6.79 160.9 4
D(2) dopamine receptor
CHEMBL217
 IC50 6.34 6.34 456.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 28.91 nM 7.54 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor Ki = 28.9 nM 7.54 Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse... 23332346
D(1A) dopamine receptor Ki = 28.91 nM 7.54 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor Ki = 28.91 nM 7.54 Radioligand Binding Assay: The affinity of compounds to D1 and D2 dopamine recep... -
D(1A) dopamine receptor IC50 = 56.37 nM 7.25 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor IC50 = 56.37 nM 7.25 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(2) dopamine receptor Ki = 160.99 nM 6.79 Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293... 22748706
D(2) dopamine receptor Ki = 161.0 nM 6.79 Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) express... 23332346
D(2) dopamine receptor Ki = 160.99 nM 6.79 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(2) dopamine receptor Ki = 160.9 nM 6.79 Radioligand Binding Assay: The affinity of compounds to D1 and D2 dopamine recep... -
D(2) dopamine receptor IC50 = 456.13 nM 6.34 Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293... 22748706
D(2) dopamine receptor IC50 = 456.13 nM 6.34 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -

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
23332346 10.1016/j.bmc.2012.12.016 D(1A) dopamine receptor 2
23332346 10.1016/j.bmc.2012.12.016 D(2) dopamine receptor 2
23332346 10.1016/j.bmc.2012.12.016 5-hydroxytryptamine receptor 1A 2
23332346 10.1016/j.bmc.2012.12.016 5-hydroxytryptamine receptor 2A 2
22748706 10.1016/j.bmc.2012.05.057 5-hydroxytryptamine receptor 1A 1
22748706 10.1016/j.bmc.2012.05.057 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine