Compound Detail
CHEMBL4852281
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CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3oc2=O)c1
Basic Information
| ChEMBL ID | CHEMBL4852281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQWQODSFANGQBN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
6.29
ALogP
6
HBA
3
HBD
125.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.51
Ki 2 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Microtubule-associated proteins 1A/1B light chain 3B CHEMBL4879514 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
| Microtubule-associated proteins 1A/1B light chain 3A CHEMBL4879518 | Ki | 5.19 | 5.19 | 6400.0 | 1 |
| Microtubule-associated proteins 1A/1B light chain 3A CHEMBL4879518 | IC50 | 4.51 | 4.51 | 31200.0 | 1 |
| Microtubule-associated proteins 1A/1B light chain 3B CHEMBL4879514 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Microtubule-associated proteins 1A/1B light chain 3B | Ki | = | 4200.0 | nM | 5.38 | Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by ti... | 33769048 |
| Microtubule-associated proteins 1A/1B light chain 3A | Ki | = | 6400.0 | nM | 5.19 | Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by ti... | 33769048 |
| Microtubule-associated proteins 1A/1B light chain 3A | IC50 | = | 31200.0 | nM | 4.51 | Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by ti... | 33769048 |
| Microtubule-associated proteins 1A/1B light chain 3B | IC50 | = | 37300.0 | nM | 4.43 | Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by ti... | 33769048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33769048 | 10.1021/acs.jmedchem.0c01564 | Microtubule-associated proteins 1A/1B light chain 3A | 2 |
| 33769048 | 10.1021/acs.jmedchem.0c01564 | Microtubule-associated proteins 1A/1B light chain 3B | 2 |
Data from ChEMBL 36 via Core Engine