Compound Detail
CHEMBL3780803
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Cc1cc(Oc2ccc(N(CC(C)C)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL3780803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVJAELKNEUGDEQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.1
MW (Da)
7.16
ALogP
5
HBA
2
HBD
104.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.1 | 7.1 | 80.0 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 80.0 | nM | 7.1 | Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expres... | 26985630 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 80.0 | nM | 7.1 | fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS... | - |
| Unchecked | Ki | = | 170.0 | nM | 6.77 | Inhibition of Bcl-XL (unknown origin) after 3 hrs by fluorescence polarization c... | 26985630 |
| Bcl-2-like protein 1 | Ki | = | 170.0 | nM | 6.77 | fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985630 | 10.1016/j.ejmech.2016.02.006 | Unchecked | 2 |
| 26985630 | 10.1016/j.ejmech.2016.02.006 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine