Compound Detail
CHEMBL3400497
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O=C(O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)sc1CCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3400497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJRCRYVHSPWAIC-JGRMKTMXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
7.84
ALogP
7
HBA
2
HBD
87.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation ... | 25797160 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human GST-tagged BCL-XL deltaC25 mutant using biotinylated BIM 26-... | 31580668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25797160 | 10.1016/j.bmc.2015.02.060 | Bcl-2-like protein 1 | 1 |
| 31580668 | 10.1021/acs.jmedchem.9b00983 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine