Compound Detail
CHEMBL4800221
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CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4800221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJOHVVWSGFZOCU-VFRAUONQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1117.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5.1 | nM | 8.29 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth meas... | 33479633 |
| PC-3 | IC50 | = | 15.0 | nM | 7.82 | Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth meas... | 33479633 |
| BXPC-3 | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth me... | 33479633 |
| Equilibrative nucleoside transporter 1 | IC50 | = | 380.0 | nM | 6.42 | Substrate activity at ENT1 in human BXPC-3 cells assessed as inhibition of cell ... | 33479633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479633 | 10.1039/c9md00489k | BXPC-3 | 1 |
| 33479633 | 10.1039/c9md00489k | Equilibrative nucleoside transporter 1 | 1 |
| 33479633 | 10.1039/c9md00489k | MCF7 | 1 |
| 33479633 | 10.1039/c9md00489k | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine