Compound Detail
CHEMBL3343416
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CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]2O1
Basic Information
| ChEMBL ID | CHEMBL3343416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHWLXVIGVQBSQG-KYGNLPSGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
3.97
ALogP
9
HBA
0
HBD
115.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.68 | 5.545 | 2070.0 | 2 |
| SNB-75 CHEMBL614451 | IC50 | 5.51 | 5.51 | 3110.0 | 1 |
| C6 CHEMBL614657 | IC50 | 4.5 | 4.5 | 31430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 2020.0 | nM | 5.7 | Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... | 25211466 |
| NON-PROTEIN TARGET | IC50 | = | 2070.0 | nM | 5.68 | Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... | 25211466 |
| SNB-75 | IC50 | = | 3110.0 | nM | 5.51 | Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... | 25211466 |
| NON-PROTEIN TARGET | IC50 | = | 3910.0 | nM | 5.41 | Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... | 25211466 |
| C6 | IC50 | = | 31430.0 | nM | 4.5 | Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay | 25211466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25211466 | 10.1021/jm500522y | NON-PROTEIN TARGET | 5 |
| 25211466 | 10.1021/jm500522y | MDA-MB-231 | 1 |
| 25211466 | 10.1021/jm500522y | A-431 | 1 |
| 25211466 | 10.1021/jm500522y | MDA-MB-435 | 1 |
| 25211466 | 10.1021/jm500522y | DU-145 | 1 |
| 25211466 | 10.1021/jm500522y | C6 | 1 |
| 25211466 | 10.1021/jm500522y | SNB-75 | 1 |
Data from ChEMBL 36 via Core Engine