Compound Detail
CHEMBL4853938
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CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNC(=O)c2cc3ccccc3o2)c1O
Basic Information
| ChEMBL ID | CHEMBL4853938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQXNRLRUBRWERN-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
4.77
ALogP
6
HBA
3
HBD
104.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.81 | 7.81 | 15.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.56 | 7.56 | 27.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 15.4 | nM | 7.81 | Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... | 34636551 |
| D(2) dopamine receptor | Ki | = | 27.6 | nM | 7.56 | Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... | 34636551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34636551 | 10.1021/acs.jmedchem.1c01353 | D(2) dopamine receptor | 3 |
| 34636551 | 10.1021/acs.jmedchem.1c01353 | D(3) dopamine receptor | 3 |
Data from ChEMBL 36 via Core Engine