Compound Detail
CHEMBL3342195
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CN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3342195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSBDKZDDNFVAFT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
789.0
MW (Da)
6.77
ALogP
14
HBA
3
HBD
163.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.3
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.05 | nM | 10.3 | Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human... | 25313317 |
| Bcl-2-like protein 1 | EC50 | = | 10.0 | nM | 8.0 | Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed ... | 25313317 |
| Apoptosis regulator Bcl-2 | Ki | = | 240.0 | nM | 6.62 | Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay | 25313317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25313317 | 10.1021/ml5001867 | Bcl-2-like protein 1 | 3 |
| 25313317 | 10.1021/ml5001867 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine