Compound Detail
CHEMBL217886
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Basic Information
| ChEMBL ID | CHEMBL217886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYYXIMJVXJKHNW-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
5.07
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.76
Ki 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 4.76 | 4.76 | 17200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 5000.0 | nM | 5.3 | Binding affinity to D2 receptor | 17064079 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5000.0 | nM | 5.3 | Binding affinity to 5HT1A receptor | 17064079 |
| ATP-dependent translocase ABCB1 | EC50 | = | 17200.0 | nM | 4.76 | Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apica... | 17064079 |
| ATP-dependent translocase ABCB1 | EC50 | = | 17200.0 | nM | 4.76 | Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human C... | 18257545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064079 | 10.1021/jm060639z | Caco-2 | 2 |
| 17064079 | 10.1021/jm060639z | ATP-dependent translocase ABCB1 | 2 |
| 18257545 | 10.1021/jm701267q | ATP-dependent translocase ABCB1 | 2 |
| 17064079 | 10.1021/jm060639z | D(2) dopamine receptor | 1 |
| 17064079 | 10.1021/jm060639z | 5-hydroxytryptamine receptor 1A | 1 |
| 17064079 | 10.1021/jm060639z | NCI/ADR-RES | 1 |
| 18257545 | 10.1021/jm701267q | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine