Compound Detail
CHEMBL3700098
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C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@@H]2C)CN1
Basic Information
| ChEMBL ID | CHEMBL3700098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIQKDUKFFKQZAO-TYBLODHISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
2.82
ALogP
6
HBA
1
HBD
60.9
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.62
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | EC50 | = | 2.4 | nM | 8.62 | Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs | 28492317 |
| E3 ubiquitin-protein ligase XIAP | EC50 | = | 37.0 | nM | 7.43 | Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with ful... | 28492317 |
| MDA-MB-231 | EC50 | = | 39.0 | nM | 7.41 | Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell prolife... | 28492317 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 88.0 | nM | 7.06 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28492317 | 10.1021/acs.jmedchem.6b01877 | E3 ubiquitin-protein ligase XIAP | 1 |
| 28492317 | 10.1021/acs.jmedchem.6b01877 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 28492317 | 10.1021/acs.jmedchem.6b01877 | Unchecked | 1 |
| 28492317 | 10.1021/acs.jmedchem.6b01877 | MDA-MB-231 | 1 |
| 28492317 | 10.1021/acs.jmedchem.6b01877 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine