Compound Detail
CHEMBL5998444
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O=C(N[C@@H](c1ccc(F)cc1F)C(F)(F)F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)O[C@H]2CC[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL5998444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXQSJQPEHLONRU-ATIULZLMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.4
MW (Da)
2.60
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 2 CHEMBL1743122 | IC50 | 5.0 | 5.0 | 10000.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition Assay: The dose dependent inhibition of OCT2 mediated uptake of a mod... | - |
| Solute carrier family 22 member 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition Assay: Test compounds were serially diluted in DMSO and then spiked (... | - |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition Assay: The dose dependent inhibition of OCT2 mediated uptake of a mod... | - |
| Solute carrier family 22 member 2 | IC50 | = | 10000.0 | nM | 5.0 | OCT2 Inhibition Assay: The dose dependent inhibition of OCT2 mediated uptake of ... | - |
Data from ChEMBL 36 via Core Engine