Compound Detail
CHEMBL3410871
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C3(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)CCC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3410871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMVBPXMCVLZSMI-PRXWBPHPSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1085.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.085 | 4.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 2.7 | nM | 8.57 | Cytotoxicity against cIAP/XIAP-dependent human MDA-MB-231 cells assessed as cell... | 25584393 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 4.0 | nM | 8.4 | Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant ... | 25584393 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Binding affinity to human N-terminal His-tagged XIAP BIR2-3 C202A/C213G mutant a... | 25584393 |
| NON-PROTEIN TARGET | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against XIAP-dependent human A875 cells assessed as cell viability ... | 25584393 |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Inhibition of N-terminal His-Tb-tagged XIAP BIR2-3 (124 to 356) (unknown origin)... | 25584393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25584393 | 10.1021/jm501482t | Unchecked | 2 |
| 25584393 | 10.1021/jm501482t | NON-PROTEIN TARGET | 1 |
| 25584393 | 10.1021/jm501482t | Baculoviral IAP repeat-containing protein 2 | 1 |
| 25584393 | 10.1021/jm501482t | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine