Compound Detail
CHEMBL5769183
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CCc1nn(C)c2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCOC2
Basic Information
| ChEMBL ID | CHEMBL5769183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDWYPXRLOOMXTJ-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
590.1
MW (Da)
7.57
ALogP
6
HBA
1
HBD
78.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.23 | 8.418 | 0.6 | 5 |
| BCL2L1/BAD CHEMBL5169267 | IC50 | 4.92 | 4.835 | 12000.0 | 2 |
| BCL2/BAD CHEMBL5169266 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.59 | nM | 9.23 | MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... | - |
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... | - |
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... | - |
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... | - |
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... | - |
| BCL2L1/BAD | IC50 | = | 12000.0 | nM | 4.92 | BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... | - |
| BCL2/BAD | IC50 | = | 16000.0 | nM | 4.8 | BCL-2/Bad BH3 Peptide (BCL-2 Assay): The dose-dependent inhibition by the compou... | - |
| BCL2L1/BAD | IC50 | = | 18000.0 | nM | 4.75 | BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... | - |
Data from ChEMBL 36 via Core Engine