Compound Detail
CHEMBL1701510
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CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1701510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGVGBZFHWWKSNF-YADTZDKVSA-N |
| Parent Compound | CHEMBL1739833 |
| Active Moiety | CHEMBL1739833 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
3.54
ALogP
6
HBA
1
HBD
96.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3950.0 | nM | 5.4 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
Data from ChEMBL 36 via Core Engine