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Compound Detail

CHEMBL2057455

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COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057455
Phase Preclinical
Structure Type MOL
InChI Key FRWMMTRZIGEDEP-KRWDZBQOSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.07
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.93
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 C20H23NO4
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.10

Activity Summary

IC50 4 meas. best 8.31
Ki 4 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.6 8.5225 2.5 4
D(1A) dopamine receptor
CHEMBL2056
 IC50 8.31 7.0075 4.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 2.53 nM 8.6 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor Ki = 2.5 nM 8.6 Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse... 23332346
D(1A) dopamine receptor Ki = 2.53 nM 8.6 Radioligand Binding Assay: The affinity of compounds to D1 and D2 dopamine recep... -
D(1A) dopamine receptor IC50 = 4.86 nM 8.31 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor Ki = 5.18 nM 8.29 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor IC50 = 9.85 nM 8.01 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor IC50 = 1380.0 nM 5.86 Antagonist activity at dopamine D1 receptor assessed as inhibition of [35S]GTPga... 22748706
D(1A) dopamine receptor IC50 = 1400.0 nM 5.85 [35S]GTPγS Binding Assay: For detecting the agonism action of the compounds, the... -

Literature References

PubMed DOI Target Context # Activities
22748706 10.1016/j.bmc.2012.05.057 D(1A) dopamine receptor 6
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 D(2) dopamine receptor 1
22748706 10.1016/j.bmc.2012.05.057 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine