Compound Detail
CHEMBL3781059
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Basic Information
| ChEMBL ID | CHEMBL3781059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDWKYGQFJBSFGL-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
3.81
ALogP
4
HBA
3
HBD
103.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.56
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.56 | 5.56 | 2760.0 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 4.29 | 4.29 | 51400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.29 | 4.29 | 51400.0 | 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 | = | 2760.0 | nM | 5.56 | Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expres... | 26985630 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 2760.0 | nM | 5.56 | fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS... | - |
| Unchecked | Ki | = | 51400.0 | nM | 4.29 | Inhibition of Bcl-XL (unknown origin) after 3 hrs by fluorescence polarization c... | 26985630 |
| Bcl-2-like protein 1 | Ki | = | 51400.0 | nM | 4.29 | 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 |
| 26985630 | 10.1016/j.ejmech.2016.02.006 | A-375 | 1 |
| 26985630 | 10.1016/j.ejmech.2016.02.006 | SK-MEL-5 | 1 |
Data from ChEMBL 36 via Core Engine