Compound Detail
CHEMBL458358
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CN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(C(=O)NCc2csc(-c3cccs3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL458358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRGQZQQTSQNVKL-INIZCTEOSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.15
ALogP
8
HBA
3
HBD
101.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.92
IC50 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 5.92 | 5.3467 | 1200.0 | 3 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 47700.0 | mL.min-1.g-1 | - |
| T1/2 | 0.1833 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | Kd | = | 1200.0 | nM | 5.92 | Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escher... | 18956862 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 2500.0 | nM | 5.6 | Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escher... | 18956862 |
| MDA-MB-231 | IC50 | = | 16400.0 | nM | 4.79 | Inhibition of human MDA-MB-231 cell proliferation assessed as cell viability aft... | 18956862 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 30000.0 | nM | 4.52 | Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escher... | 18956862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18956862 | 10.1021/jm8006992 | MDA-MB-231 | 9 |
| 18956862 | 10.1021/jm8006992 | E3 ubiquitin-protein ligase XIAP | 3 |
| 18956862 | 10.1021/jm8006992 | ADMET | 3 |
| 18956862 | 10.1021/jm8006992 | Plasma | 2 |
| 18956862 | 10.1021/jm8006992 | MEF | 2 |
| 18956862 | 10.1021/jm8006992 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine