Compound Detail
CHEMBL4277819
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CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4277819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFSDFPGWRRLCFG-ZMVGRULKSA-N |
3
Targets
16
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
-0.63
ALogP
8
HBA
5
HBD
196.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 16 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 8.0 | 7.4343 | 10.0 | 14 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 6.74 | 6.74 | 181.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 6.52 | 6.52 | 304.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | - |
| T1/2 | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31095386 | 10.1021/acs.jmedchem.9b00561 | E3 ubiquitin-protein ligase XIAP | 26 |
| 31095386 | 10.1021/acs.jmedchem.9b00561 | No relevant target | 3 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Unchecked | 2 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Baculoviral IAP repeat-containing protein 3 | 1 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | E3 ubiquitin-protein ligase XIAP | 1 |
| 31095386 | 10.1021/acs.jmedchem.9b00561 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine