Compound Detail
CHEMBL3358352
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O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL3358352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQCPZQKMFFCHNK-KNXWPPODSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.11
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.73 | 4.73 | 18700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.44 | 4.44 | 36200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.2 | 4.2 | 62500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 18700.0 | nM | 4.73 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 25466711 |
| HepG2 | IC50 | = | 22500.0 | nM | 4.65 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25466711 |
| NON-PROTEIN TARGET | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human HCT8 cells after 48 hrs by MTT assay | 25466711 |
| A549 | IC50 | = | 36200.0 | nM | 4.44 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25466711 |
| ADMET | IC50 | = | 62500.0 | nM | 4.2 | Cytotoxicity against human WI38 cells after 48 hrs by MTT assay | 25466711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25466711 | 10.1016/j.bmcl.2014.11.032 | A549 | 1 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | HepG2 | 1 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | HeLa | 1 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | NON-PROTEIN TARGET | 1 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | ADMET | 1 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine