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Compound Detail

CHEMBL2057438

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COc1cc(OC)c2c(c1CO)C[C@H]1c3cc4c(cc3CCN1C2)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057438
Phase Preclinical
Structure Type MOL
InChI Key WQKIFVVNHWIOKA-KRWDZBQOSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
2.58
ALogP
6
HBA
1
HBD
60.4
PSA (Ų)
0.90
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 C21H23NO5
MW 369.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.98

Activity Summary

Ki 5 meas. best 6.74
IC50 4 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.74 6.74 182.4 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 6.49 6.49 323.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.22 6.22 599.9 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.12 6.12 758.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 182.41 nM 6.74 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor Ki = 182.41 nM 6.74 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor IC50 = 323.79 nM 6.49 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor IC50 = 323.79 nM 6.49 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
5-hydroxytryptamine receptor 1A Ki = 599.89 nM 6.22 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cel... 22748706
5-hydroxytryptamine receptor 1A Ki = 599.89 nM 6.22 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
5-hydroxytryptamine receptor 1A Ki = 599.89 nM 6.22 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
5-hydroxytryptamine receptor 1A IC50 = 758.03 nM 6.12 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
5-hydroxytryptamine receptor 1A IC50 = 758.03 nM 6.12 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(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
22748706 10.1016/j.bmc.2012.05.057 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine