Compound Detail
CHEMBL3735275
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CN1CC2C3=N/C(=C(/c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)/C(c5c(F)c(F)c(S[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(F)c5F)=C5/C=CC(=N5)C3c3c(F)c(F)c(F)c(F)c3F)C=C4)C2C1
Basic Information
| ChEMBL ID | CHEMBL3735275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLZXJTFDRJWXSX-DWYRHHKFSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
1384.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 10.0 | 9.4333 | 0.1 | 3 |
| HeLa CHEMBL399 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| 4T1 CHEMBL612589 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| T98G CHEMBL614775 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| U-251 CHEMBL615022 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.1 | nM | 10.0 | Photocytotoxicity against human U87 cells assessed as cell survival preincubated... | 26457363 |
| HeLa | EC50 | = | 0.5 | nM | 9.3 | Photocytotoxicity against human HeLa cells assessed as cell survival preincubate... | 26457363 |
| NON-PROTEIN TARGET | EC50 | = | 0.5 | nM | 9.3 | Photocytotoxicity against mouse B16-F1 cells assessed as cell survival preincuba... | 26457363 |
| 4T1 | EC50 | = | 0.5 | nM | 9.3 | Photocytotoxicity against mouse 4T1 cells assessed as cell survival preincubated... | 26457363 |
| U-251 | EC50 | = | 0.5 | nM | 9.3 | Photocytotoxicity against human U251 cells assessed as cell survival preincubate... | 26457363 |
| T98G | EC50 | = | 0.5 | nM | 9.3 | Photocytotoxicity against human T98G cells assessed as cell survival preincubate... | 26457363 |
| NON-PROTEIN TARGET | EC50 | = | 1.0 | nM | 9.0 | Photocytotoxicity against rat RGK1 cells assessed as cell survival preincubated ... | 26457363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26457363 | 10.1021/acs.jmedchem.5b01262 | ADMET | 13 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | 4T1 | 11 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Skin | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Muscle | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Bladder | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Brain | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Lung | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Heart | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Stomach | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Liver | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Kidney | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Spleen | 5 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | NON-PROTEIN TARGET | 3 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | No relevant target | 3 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | HeLa | 3 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Plasma | 1 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | T98G | 1 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | U-251 | 1 |
| 26457363 | 10.1021/acs.jmedchem.5b01262 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine