Compound Detail
CHEMBL4559891
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C[C@H]1c2cccc(-c3cnn(C4CC4)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4559891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGQHLJRFATXYPS-MAUKXSAKSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
5.24
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 7.99 | 7.0233 | 10.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 98.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 10.3 | nM | 7.99 | Positive allosteric modulation of human D1 receptor in HEK293 cells assessed as ... | 35175768 |
| D(1A) dopamine receptor | EC50 | = | 287.0 | nM | 6.54 | Positive allosteric modulation of human D1 receptor expressed in HEK293 assessed... | 31938453 |
| D(1A) dopamine receptor | EC50 | = | 287.0 | nM | 6.54 | Human D1 Receptor PAM Assay: The PAM activity of the compounds of the present in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31938453 | 10.1021/acsmedchemlett.9b00547 | D(1A) dopamine receptor | 2 |
| 35175768 | 10.1021/acs.jmedchem.1c01887 | D(1A) dopamine receptor | 2 |
| 35175768 | 10.1021/acs.jmedchem.1c01887 | ADMET | 1 |
| 35175768 | 10.1021/acs.jmedchem.1c01887 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine