Compound Detail
CHEMBL5860779
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Cc1c2c(nn1C)C(C1CC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
Basic Information
| ChEMBL ID | CHEMBL5860779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYTWBPWAQMGSAQ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
598.1
MW (Da)
8.13
ALogP
6
HBA
1
HBD
78.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.14 | 8.2167 | 0.7 | 3 |
| BCL2L1/BAD CHEMBL5169267 | IC50 | 4.86 | 4.78 | 13800.0 | 2 |
| BCL2/BAD CHEMBL5169266 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.73 | nM | 9.14 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| Unchecked | IC50 | = | 1.1 | nM | 8.96 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| Unchecked | IC50 | = | 280.0 | nM | 6.55 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| BCL2L1/BAD | IC50 | = | 13800.0 | nM | 4.86 | Protein-Protein Interaction Assay: BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The do... | - |
| BCL2/BAD | IC50 | = | 14600.0 | nM | 4.84 | Protein-Protein Interaction Assay: BCL-2/Bad BH3 Peptide (BCL-2 Assay): The dose... | - |
| BCL2L1/BAD | IC50 | = | 19800.0 | nM | 4.7 | Protein-Protein Interaction Assay: BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The do... | - |
Data from ChEMBL 36 via Core Engine