Compound Detail
CHEMBL5070365
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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3COC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5070365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXIFPBXRFURVFV-OAHLLOKOSA-N |
3
Targets
7
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
0.63
ALogP
6
HBA
1
HBD
113.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.05 | 5.7733 | 900.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.02 | 5.9 | 951.0 | 2 |
| BXPC-3 CHEMBL614530 | IC50 | 4.86 | 4.86 | 13800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3083 | hr | Homo sapiens |
| T1/2 | 0.4517 | hr | Mus musculus |
| T1/2 | 0.4517 | hr | Mus musculus |
| T1/2 | 0.3083 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 34982568 |
| Unchecked | IC50 | = | 951.0 | nM | 6.02 | Inhibition of oxidative phosphorylation in human MIA PaCa-2 cells assessed as re... | 34982568 |
| Unchecked | IC50 | = | 1661.5 | nM | 5.78 | Inhibition of oxidative phosphorylation complex I in human MIA PaCa-2 cells asse... | 34982568 |
| MIA PaCa-2 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 34982568 |
| MIA PaCa-2 | IC50 | = | 2340.0 | nM | 5.63 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 35167303 |
| BXPC-3 | IC50 | = | 13800.0 | nM | 4.86 | Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... | 34982568 |
| BXPC-3 | IC50 | = | 13820.0 | nM | 4.86 | Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... | 35167303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34982568 | 10.1021/acs.jmedchem.1c01509 | MIA PaCa-2 | 3 |
| 34982568 | 10.1021/acs.jmedchem.1c01509 | Unchecked | 3 |
| 34982568 | 10.1021/acs.jmedchem.1c01509 | ADMET | 2 |
| 35167303 | 10.1021/acs.jmedchem.1c01934 | ADMET | 2 |
| 34982568 | 10.1021/acs.jmedchem.1c01509 | BXPC-3 | 1 |
| 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