Compound Detail
CHEMBL5800744
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CCc1c2c(nn1C)C(CCC1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
Basic Information
| ChEMBL ID | CHEMBL5800744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHMBNLMVMVJRRL-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
702.3
MW (Da)
9.32
ALogP
7
HBA
1
HBD
87.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.34 | 8.362 | 0.5 | 5 |
| BCL2/BAD CHEMBL5169266 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| BCL2L1/BAD CHEMBL5169267 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.46 | nM | 9.34 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| Unchecked | IC50 | = | 0.69 | nM | 9.16 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| Unchecked | IC50 | = | 0.88 | nM | 9.06 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| Unchecked | IC50 | = | 47.0 | nM | 7.33 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... | - |
| BCL2/BAD | IC50 | = | 14100.0 | nM | 4.85 | Protein-Protein Interaction Assay: BCL-2/Bad BH3 Peptide (BCL-2 Assay): The dose... | - |
| BCL2L1/BAD | IC50 | = | 15400.0 | nM | 4.81 | Protein-Protein Interaction Assay: BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The do... | - |
Data from ChEMBL 36 via Core Engine