Compound Detail
CHEMBL234346
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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL234346 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YARBOBGBIYUVQB-YTFOTSKYSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
0.08
ALogP
5
HBA
4
HBD
141.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.77
Kd 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 10.77 | 8.505 | 0.0 | 2 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 7.4 | 6.77 | 40.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2367 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 0.017 | nM | 10.77 | Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with X... | 28492317 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with c... | 28492317 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 40.0 | nM | 7.4 | Binding affinity to BIR3 domain of XIAP by competitive fluorescent binding assay | 17336535 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 580.0 | nM | 6.24 | Inhibition of GST-tagged XIAP BIR3 domain (unknown origin)-biotinylated Smac 7-m... | 24320998 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 730.0 | nM | 6.14 | Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escher... | 18956862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21241056 | 10.1021/jm101341m | E3 ubiquitin-protein ligase XIAP | 3 |
| 18956862 | 10.1021/jm8006992 | ADMET | 2 |
| 17336535 | 10.1016/j.bmc.2007.02.010 | E3 ubiquitin-protein ligase XIAP | 1 |
| 17336535 | 10.1016/j.bmc.2007.02.010 | NON-PROTEIN TARGET | 1 |
| 18956862 | 10.1021/jm8006992 | Plasma | 1 |
| 18956862 | 10.1021/jm8006992 | No relevant target | 1 |
| 18956862 | 10.1021/jm8006992 | E3 ubiquitin-protein ligase XIAP | 1 |
| 18956862 | 10.1021/jm8006992 | MDA-MB-231 | 1 |
| 24320998 | 10.1021/jm401075x | E3 ubiquitin-protein ligase XIAP | 1 |
| 28492317 | 10.1021/acs.jmedchem.6b01877 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 28492317 | 10.1021/acs.jmedchem.6b01877 | E3 ubiquitin-protein ligase XIAP | 1 |
Data from ChEMBL 36 via Core Engine