Compound Detail
CHEMBL5950563
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Cc1c2c(nn1C)COCC1CC1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
Basic Information
| ChEMBL ID | CHEMBL5950563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAMHEZLSLWIGJK-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
570.1
MW (Da)
7.03
ALogP
6
HBA
1
HBD
78.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.04 | 8.795 | 0.9 | 4 |
| BCL2L1/BAD CHEMBL5169267 | IC50 | 4.77 | 4.7467 | 17000.0 | 3 |
| BCL2/BAD CHEMBL5169266 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.92 | nM | 9.04 | MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... | - |
| Unchecked | IC50 | = | 1.6 | nM | 8.8 | 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 | = | 2.7 | nM | 8.57 | MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... | - |
| BCL2L1/BAD | IC50 | = | 17000.0 | nM | 4.77 | BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... | - |
| BCL2L1/BAD | IC50 | = | 18000.0 | nM | 4.75 | BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... | - |
| BCL2L1/BAD | IC50 | = | 19000.0 | nM | 4.72 | BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... | - |
| BCL2/BAD | IC50 | = | 20000.0 | nM | 4.7 | BCL-2/Bad BH3 Peptide (BCL-2 Assay): The dose-dependent inhibition by the compou... | - |
Data from ChEMBL 36 via Core Engine