Compound Detail
CHEMBL4744811
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL4744811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADDKZOUNFAZVBP-DZNWXHPMSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
4.29
ALogP
5
HBA
3
HBD
96.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.68 | 7.675 | 21.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.06 | 7.02 | 86.2 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 4.66 | 4.66 | 21900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... | 34699207 |
| D(3) dopamine receptor | Ki | = | 21.6 | nM | 7.67 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK29... | 33062179 |
| D(2) dopamine receptor | Ki | = | 86.2 | nM | 7.06 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... | 34699207 |
| D(2) dopamine receptor | Ki | = | 104.0 | nM | 6.98 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK2... | 33062179 |
| Mu-type opioid receptor | Ki | = | 21900.0 | nM | 4.66 | Displacement of [3H]-DAMGO from human MOR expressed in HEK293 cells after 60 min... | 33062179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062179 | 10.1021/acsmedchemlett.9b00660 | D(1A) dopamine receptor | 2 |
| 34699207 | 10.1021/acs.jmedchem.1c01433 | D(2) dopamine receptor | 2 |
| 34699207 | 10.1021/acs.jmedchem.1c01433 | D(3) dopamine receptor | 2 |
| 33062179 | 10.1021/acsmedchemlett.9b00660 | D(2) dopamine receptor | 1 |
| 33062179 | 10.1021/acsmedchemlett.9b00660 | D(3) dopamine receptor | 1 |
| 33062179 | 10.1021/acsmedchemlett.9b00660 | Mu-type opioid receptor | 1 |
| 34699207 | 10.1021/acs.jmedchem.1c01433 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine