Compound Detail
CHEMBL3108827
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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)C1CCCCC1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3108827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLMCRYCCYXHPQF-ZVMUOSSASA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
1015.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
EC50 1 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 | 10.0 | 0.1 | 1 |
| 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 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 166.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
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 | 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 | Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (un... | 24320998 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 15.0 | nM | 7.82 | Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (u... | 24320998 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 21.0 | nM | 7.68 | Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR2 domain (R214 to P260) (un... | 24320998 |
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 21.0 | nM | 7.68 | Displacement of AbuRPFK-5FAM from GST-tagged cIAP2 BIR3 domain (I235 to A336) (u... | 24320998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5303304 | U2OS | 8 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| 24320998 | 10.1021/jm401075x | No relevant target | 4 |
| 24320998 | 10.1021/jm401075x | E3 ubiquitin-protein ligase XIAP | 4 |
| 24320998 | 10.1021/jm401075x | MDA-MB-231 | 4 |
| 24320998 | 10.1021/jm401075x | Rattus norvegicus | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 24320998 | 10.1021/jm401075x | NON-PROTEIN TARGET | 3 |
| 24320998 | 10.1021/jm401075x | Baculoviral IAP repeat-containing protein 2 | 3 |
| 24320998 | 10.1021/jm401075x | Baculoviral IAP repeat-containing protein 3 | 2 |
| 24320998 | 10.1021/jm401075x | Mus musculus | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| 24320998 | 10.1021/jm401075x | BT-549 | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine