Compound Detail
CHEMBL5071629
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CC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5071629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFBQOFMRNDLESG-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.03
ALogP
5
HBA
1
HBD
103.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.385 | hr | Mus musculus |
| T1/2 | 0.3283 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 350.0 | nM | 6.46 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 35167303 |
| BXPC-3 | IC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... | 35167303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35167303 | 10.1021/acs.jmedchem.1c01934 | ADMET | 2 |
| 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