Compound Detail
CHEMBL5082002
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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CN(C(=O)OC(C)(C)C)C3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5082002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUYIISBULRHOSZ-GOSISDBHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
1.85
ALogP
7
HBA
1
HBD
133.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.0 | 6.85 | 100.0 | 2 |
| BXPC-3 CHEMBL614530 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 34982568 |
| MIA PaCa-2 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 34982568 |
| BXPC-3 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... | 34982568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34982568 | 10.1021/acs.jmedchem.1c01509 | MIA PaCa-2 | 3 |
| 34982568 | 10.1021/acs.jmedchem.1c01509 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine