Compound Detail
CHEMBL3298847
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CC[C@@]1(OC(=O)Cc2ccccc2SSC(C)CCC(=O)NCCOCCOCCOCCn2cc(CNc3nc(NCCNC(=O)CCC(C)SSc4ccccc4CC(=O)O[C@@H](C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CCO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C6CC6)C(=C4C)C5(C)C)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)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 | CHEMBL3298847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMZFRWYLXVDAPU-HUMVEERVSA-N |
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
2572.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.49 | 8.105 | 3.2 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.24 | 7.0375 | 5.7 | 4 |
| L1210 CHEMBL386 | IC50 | 8.13 | 7.77 | 7.4 | 2 |
| MX1 CHEMBL613704 | IC50 | 8.01 | 7.65 | 9.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24901491 | 10.1021/jm500631u | NON-PROTEIN TARGET | 4 |
| 24901491 | 10.1021/jm500631u | MCF7 | 3 |
| 24901491 | 10.1021/jm500631u | MX1 | 2 |
| 24901491 | 10.1021/jm500631u | L1210 | 2 |
| 24901491 | 10.1021/jm500631u | ADMET | 1 |
Data from ChEMBL 36 via Core Engine