Compound Detail
CHEMBL4435882
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COc1cccc(-c2cc3c(c(OC(C)=O)c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)c1
Basic Information
| ChEMBL ID | CHEMBL4435882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLFXLCQTWLPWCT-XMMPIXPASA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
4.96
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 7.38 | 6.7775 | 41.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 41.69 | nM | 7.38 | Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... | 32184974 |
| D(1A) dopamine receptor | EC50 | = | 41.36 | nM | 7.38 | Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... | 32184974 |
| D(1A) dopamine receptor | EC50 | = | 660.69 | nM | 6.18 | Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... | 32184974 |
| D(1A) dopamine receptor | EC50 | = | 669.1 | nM | 6.17 | Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... | 32184974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184974 | 10.1021/acsmedchemlett.9b00575 | D(1A) dopamine receptor | 6 |
| 32184974 | 10.1021/acsmedchemlett.9b00575 | D(2) dopamine receptor | 6 |
Data from ChEMBL 36 via Core Engine