Compound Detail
CHEMBL3358348
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O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL3358348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQQOUXVIIAVQIZ-QINBWVTOSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
2.15
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.3 | 4.3 | 50200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of protein phosphatase-1 (unknown origin) using phosphopeptide (Lys-A... | 25466711 |
| HeLa | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 25466711 |
| HepG2 | IC50 | = | 14400.0 | nM | 4.84 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25466711 |
| NON-PROTEIN TARGET | IC50 | = | 16600.0 | nM | 4.78 | Cytotoxicity against human HCT8 cells after 48 hrs by MTT assay | 25466711 |
| A549 | IC50 | = | 18400.0 | nM | 4.74 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25466711 |
| ADMET | IC50 | = | 50200.0 | nM | 4.3 | 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 | HeLa | 5 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | Unchecked | 2 |
| 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 | 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 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | Calf thymus DNA | 1 |
Data from ChEMBL 36 via Core Engine