Compound Detail
CHEMBL599635
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Basic Information
| ChEMBL ID | CHEMBL599635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAZWCRZSGGAMO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
4.04
ALogP
6
HBA
2
HBD
63.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.09
EC50 2 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | EC50 | 9.13 | 9.13 | 0.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 9.09 | 8.995 | 0.8 | 2 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.34 | 8.07 | 4.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | EC50 | = | 0.74 | nM | 9.13 | Agonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GT... | 20146482 |
| D(3) dopamine receptor | Ki | = | 0.818 | nM | 9.09 | Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK ... | 20146482 |
| D(3) dopamine receptor | Ki | = | 1.27 | nM | 8.9 | Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK ... | 20146482 |
| D(2) dopamine receptor | EC50 | = | 1.69 | nM | 8.77 | Agonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GT... | 20146482 |
| D(2) dopamine receptor | Ki | = | 4.55 | nM | 8.34 | Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK... | 20146482 |
| D(2) dopamine receptor | Ki | = | 15.9 | nM | 7.8 | Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK... | 20146482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20146482 | 10.1021/jm901618d | D(2) dopamine receptor | 4 |
| 20146482 | 10.1021/jm901618d | D(3) dopamine receptor | 4 |
| 20146482 | 10.1021/jm901618d | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine