Compound Detail
CHEMBL3125475
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CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL3125475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBNODIQMRDIBMX-QHCPKHFHSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.77
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.36
Kd 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Kd | 5.68 | 5.495 | 2100.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.36 | 5.01 | 4400.0 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Kd | = | 2100.0 | nM | 5.68 | Direct binding affinity to Bcl-XL (unknown origin) pre-saturated with 26-mer-wt-... | 24456288 |
| Unchecked | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of binding of wild type mBIMBH3 peptide to human Bcl-XL delta C24 mut... | 24456288 |
| Bcl-2-like protein 1 | Kd | = | 4900.0 | nM | 5.31 | Direct binding affinity to free Bcl-XL (unknown origin) assessed as association ... | 24456288 |
| Unchecked | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of binding of biotinylated mouse BIM BH3-26mer peptide to GST-tagged ... | 24456288 |
| Bcl-2-like protein 1 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation ... | 25797160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24456288 | 10.1021/jm401948b | Unchecked | 4 |
| 24456288 | 10.1021/jm401948b | Bcl-2-like protein 1 | 2 |
| 24456288 | 10.1021/jm401948b | Adenosine receptor A1 | 1 |
| 24456288 | 10.1021/jm401948b | Bcl-2-like protein 2 | 1 |
| 25797160 | 10.1016/j.bmc.2015.02.060 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine