Compound Detail
CHEMBL3108931
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3108931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJLHAVCBMPSMFN-URPJFFLJSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
963.2
MW (Da)
2.85
ALogP
10
HBA
6
HBD
199.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
EC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | EC50 | 10.0 | 9.7 | 0.1 | 2 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.82 | 7.75 | 15.0 | 2 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | EC50 | = | 0.1 | nM | 10.0 | Induction of cIAP1 (unknown origin) degradation | 30676015 |
| Baculoviral IAP repeat-containing protein 2 | EC50 | = | 0.4 | nM | 9.4 | Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of pro... | 24320998 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to XIAP-BIR3 domain (unknown origin) | 30676015 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to cIAP1-BIR3 domain (unknown origin) | 30676015 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 21.0 | nM | 7.68 | Binding affinity to XIAP-BIR2 domain (unknown origin) | 30676015 |
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 21.0 | nM | 7.68 | 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 | 2 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 2 | 2 |
| 24320998 | 10.1021/jm401075x | Caco-2 | 1 |
| 24320998 | 10.1021/jm401075x | No relevant target | 1 |
| 24320998 | 10.1021/jm401075x | MDA-MB-231 | 1 |
| 24320998 | 10.1021/jm401075x | Baculoviral IAP repeat-containing protein 2 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | MDA-MB-231 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine