Compound Detail
CHEMBL3410875
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3410875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVSCGNZQGKTFCG-NVLPYBLVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
988.3
MW (Da)
4.76
ALogP
9
HBA
7
HBD
210.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.89 | 8.075 | 1.3 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.3 | nM | 8.89 | Binding affinity to human N-terminal His-tagged XIAP BIR2-3 C202A/C213G mutant a... | 25584393 |
| MDA-MB-231 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against cIAP/XIAP-dependent human MDA-MB-231 cells assessed as cell... | 25584393 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 2.9 | nM | 8.54 | Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant ... | 25584393 |
| NON-PROTEIN TARGET | IC50 | = | 26.0 | nM | 7.58 | Cytotoxicity against XIAP-dependent human A875 cells assessed as cell viability ... | 25584393 |
| Unchecked | IC50 | = | 55.0 | nM | 7.26 | 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 | MDA-MB-231 | 1 |
| 25584393 | 10.1021/jm501482t | NON-PROTEIN TARGET | 1 |
| 25584393 | 10.1021/jm501482t | Baculoviral IAP repeat-containing protein 2 | 1 |
Data from ChEMBL 36 via Core Engine