Compound Detail
CHEMBL4525362
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C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4525362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQBHQHNVJCDNEL-ZCLRBYCSSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
3.36
ALogP
5
HBA
3
HBD
96.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.47 | 7.01 | 34.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.97 | 6.025 | 106.0 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.5 | 5.84 | 315.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... | 31257877 |
| D(2) dopamine receptor | Ki | = | 106.0 | nM | 6.97 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... | 31257877 |
| D(3) dopamine receptor | Ki | = | 284.0 | nM | 6.55 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... | 31257877 |
| D(4) dopamine receptor | Ki | = | 315.0 | nM | 6.5 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D4.4 receptor expr... | 31257877 |
| D(4) dopamine receptor | Ki | = | 6650.0 | nM | 5.18 | Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... | 31257877 |
| D(2) dopamine receptor | Ki | = | 8280.0 | nM | 5.08 | Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... | 31257877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31257877 | 10.1021/acs.jmedchem.9b00702 | ADMET | 5 |
| 31257877 | 10.1021/acs.jmedchem.9b00702 | Unchecked | 4 |
| 31257877 | 10.1021/acs.jmedchem.9b00702 | D(2) dopamine receptor | 2 |
| 31257877 | 10.1021/acs.jmedchem.9b00702 | D(3) dopamine receptor | 2 |
| 31257877 | 10.1021/acs.jmedchem.9b00702 | D(4) dopamine receptor | 2 |
Data from ChEMBL 36 via Core Engine