Compound Detail
CHEMBL5181541
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CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)c(OC)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5181541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAVKLKFCNSQFCX-MQGJPIDWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
648.7
MW (Da)
-0.62
ALogP
9
HBA
5
HBD
206.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Baculoviral IAP repeat-containing protein 7 CHEMBL1075127 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 6.37 | 6.37 | 431.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residu... | 34705456 |
| Baculoviral IAP repeat-containing protein 7 | IC50 | = | 35.0 | nM | 7.46 | Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to ... | 34705456 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 144.0 | nM | 6.84 | Antagonist activity at N-terminal His-tagged cIAP1-BIR3 domain (unknown origin) ... | 34705456 |
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 431.0 | nM | 6.37 | Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) ... | 34705456 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34705456 | 10.1021/acs.jmedchem.1c01459 | Baculoviral IAP repeat-containing protein 7 | 1 |
| 34705456 | 10.1021/acs.jmedchem.1c01459 | E3 ubiquitin-protein ligase XIAP | 1 |
| 34705456 | 10.1021/acs.jmedchem.1c01459 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 34705456 | 10.1021/acs.jmedchem.1c01459 | Baculoviral IAP repeat-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine