Compound Detail
CHEMBL5830493
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CC1C[C@H]2C[C@@H]1O[C@@H]1Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21
Basic Information
| ChEMBL ID | CHEMBL5830493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOTHVMMWDNQOGS-OTPYWFNVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
1.74
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 2 CHEMBL1743122 | IC50 | 6.69 | 6.69 | 204.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 2 | IC50 | = | 204.0 | nM | 6.69 | Inhibition Assay: Test compounds were serially diluted in DMSO and then spiked (... | - |
| Solute carrier family 22 member 2 | IC50 | = | 204.0 | nM | 6.69 | OCT2 Inhibition Assay: The dose dependent inhibition of OCT2 mediated uptake of ... | - |
Data from ChEMBL 36 via Core Engine