Compound Detail
CHEMBL5080432
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CCP(=O)(CC)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5080432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHYSQGCMSVURRU-QGZVFWFLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
3.37
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 21500.0 | nM | 4.67 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 35167303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35167303 | 10.1021/acs.jmedchem.1c01934 | MIA PaCa-2 | 1 |
| 35167303 | 10.1021/acs.jmedchem.1c01934 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine