Compound Detail
CHEMBL3358355
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O=C1[C@@H]2[C@H](C(=O)N1c1ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc1)[C@@H]1CC[C@H]2O1
Basic Information
| ChEMBL ID | CHEMBL3358355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQOBHUDASPRYNU-ZDNVTZCJSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
2.00
ALogP
6
HBA
0
HBD
87.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.29 | 4.29 | 51800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of protein phosphatase-1 (unknown origin) using phosphopeptide (Lys-A... | 25466711 |
| HeLa | IC50 | = | 18600.0 | nM | 4.73 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 25466711 |
| A549 | IC50 | = | 25800.0 | nM | 4.59 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25466711 |
| HepG2 | IC50 | = | 25600.0 | nM | 4.59 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25466711 |
| NON-PROTEIN TARGET | IC50 | = | 32100.0 | nM | 4.49 | Cytotoxicity against human HCT8 cells after 48 hrs by MTT assay | 25466711 |
| ADMET | IC50 | = | 51800.0 | nM | 4.29 | 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 |
| 25466711 | 10.1016/j.bmcl.2014.11.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine