Compound Detail
CHEMBL3358347
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL3358347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQFXCKLYRKXVSO-QRNKSROTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
0.52
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.62 | 4.62 | 24200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.5 | 4.5 | 31300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.31 | 4.31 | 48800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 25466711 |
| HepG2 | IC50 | = | 19300.0 | nM | 4.71 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25466711 |
| A549 | IC50 | = | 24200.0 | nM | 4.62 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25466711 |
| NON-PROTEIN TARGET | IC50 | = | 31300.0 | nM | 4.5 | Cytotoxicity against human HCT8 cells after 48 hrs by MTT assay | 25466711 |
| ADMET | IC50 | = | 48800.0 | nM | 4.31 | 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