Compound Detail
CHEMBL2158052
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CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL2158052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUJKXMIDCSUDHI-NNHILTQISA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
676.9
MW (Da)
4.33
ALogP
5
HBA
4
HBD
126.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.41
Ki 3 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Ki | 5.14 | 5.14 | 7300.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | Ki | 4.68 | 4.68 | 20800.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 4.41 | 4.41 | 38900.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 4.17 | 4.17 | 67300.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | Ki | = | 7300.0 | nM | 5.14 | Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli ... | 21443232 |
| Baculoviral IAP repeat-containing protein 3 | Ki | = | 20800.0 | nM | 4.68 | Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli ... | 21443232 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 38900.0 | nM | 4.41 | Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli ... | 21443232 |
| E3 ubiquitin-protein ligase XIAP | Ki | = | 67300.0 | nM | 4.17 | Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli B... | 21443232 |
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 75000.0 | nM | 4.12 | Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli ... | 21443232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21443232 | 10.1021/jm101505d | E3 ubiquitin-protein ligase XIAP | 3 |
| 21443232 | 10.1021/jm101505d | Baculoviral IAP repeat-containing protein 2 | 2 |
| 21443232 | 10.1021/jm101505d | Baculoviral IAP repeat-containing protein 3 | 2 |
| 21443232 | 10.1021/jm101505d | MDA-MB-231 | 1 |
| 21443232 | 10.1021/jm101505d | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine