Compound Detail
CHEMBL1230673
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL1230673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNXBUVYVPBCESY-WJNSRDFLSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
2.99
ALogP
6
HBA
3
HBD
116.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.8
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Kd | 7.07 | 7.07 | 85.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | Ki | 6.37 | 6.37 | 430.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | Kd | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | Kd | = | 16.0 | nM | 7.8 | Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by f... | 30676015 |
| Baculoviral IAP repeat-containing protein 2 | Ki | = | 16.0 | nM | 7.8 | Antagonist activity at c-IAP1 (unknown origin) | 32966895 |
| Baculoviral IAP repeat-containing protein 2 | Kd | = | 85.0 | nM | 7.07 | Binding affinity to cIAP1-BIR3 domain (unknown origin) | 30676015 |
| Nonstructural protein 3 | Ki | = | 430.0 | nM | 6.37 | Inhibition of Zika virus NS2B-NS3 protease | 31980339 |
| Baculoviral IAP repeat-containing protein 3 | Kd | = | 3400.0 | nM | 5.47 | Binding affinity to cIAP2-BIR3 domain (unknown origin) | 30676015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30676015 | 10.1021/acs.jmedchem.8b01668 | E3 ubiquitin-protein ligase XIAP | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 3 | 1 |
| 31980339 | 10.1016/j.bmcl.2020.126965 | Nonstructural protein 3 | 1 |
| 32966895 | 10.1016/j.ejmech.2020.112736 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 32966895 | 10.1016/j.ejmech.2020.112736 | E3 ubiquitin-protein ligase XIAP | 1 |
| 32966895 | 10.1016/j.ejmech.2020.112736 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine