Compound Detail
CHEMBL1089635
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c4c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C4=O)C(C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c4c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C4=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL1089635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNYUKHCUMZKJBM-DGMYVURFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
4178.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-HEP1 CHEMBL614912 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-HEP1 | IC50 | = | 4.6 | nM | 8.34 | Cytotoxicity against human SKHEP1 cells after 48 hrs by [3H]thymidine incorporat... | 20210346 |
| NON-PROTEIN TARGET | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human U87MG cells after 48 hrs by [3H]thymidine incorporati... | 20210346 |
| NCI-H460 | IC50 | = | 7.3 | nM | 8.14 | Cytotoxicity against human NCI-H460 cells after 48 hrs by [3H]thymidine incorpor... | 20210346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20210346 | 10.1021/jm9016637 | Molecular identity unknown | 3 |
| 20210346 | 10.1021/jm9016637 | NON-PROTEIN TARGET | 1 |
| 20210346 | 10.1021/jm9016637 | SK-HEP1 | 1 |
| 20210346 | 10.1021/jm9016637 | NCI-H460 | 1 |
| 20210346 | 10.1021/jm9016637 | Brain | 1 |
Data from ChEMBL 36 via Core Engine