Compound Detail
CHEMBL3298850
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CC[C@@]1(OC(=O)Cc2ccccc2SSC(C)CCC(=O)NCCOCCOCCOCCn2cc(CNc3nc(NCCNC(=O)CCC(C)SSc4ccccc4CC(=O)Oc4ccccc4)nc(NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)n3)nn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL3298850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXKIKBRMKKXBFN-PBXBDECWSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1798.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.75 | 6.625 | 177.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.27 | 6.085 | 538.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.91 | 5.79 | 1230.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 177.0 | nM | 6.75 | Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a... | 24901491 |
| L1210 | IC50 | = | 319.0 | nM | 6.5 | Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a... | 24901491 |
| MCF7 | IC50 | = | 538.0 | nM | 6.27 | Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as... | 24901491 |
| NON-PROTEIN TARGET | IC50 | = | 1230.0 | nM | 5.91 | Cytotoxicity against human WI38 cells overexpressing biotin receptor assessed as... | 24901491 |
| MCF7 | IC50 | = | 1260.0 | nM | 5.9 | Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as... | 24901491 |
| NON-PROTEIN TARGET | IC50 | = | 1440.0 | nM | 5.84 | Cytotoxicity against human WI38 cells overexpressing biotin receptor assessed as... | 24901491 |
| NON-PROTEIN TARGET | IC50 | = | 2390.0 | nM | 5.62 | Cytotoxicity against mouse ID8 cells overexpressing biotin receptor assessed as ... | 24901491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24901491 | 10.1021/jm500631u | NON-PROTEIN TARGET | 4 |
| 24901491 | 10.1021/jm500631u | MX1 | 2 |
| 24901491 | 10.1021/jm500631u | MCF7 | 2 |
| 24901491 | 10.1021/jm500631u | L1210 | 2 |
Data from ChEMBL 36 via Core Engine