Compound Detail
CHEMBL3794549
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CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccc4[nH]ccc4c3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3794549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPSXIVYHBPSCA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
922.5
MW (Da)
8.41
ALogP
12
HBA
3
HBD
171.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL3309111 | Ki | 10.25 | 10.25 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.056 | nM | 10.25 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26988306 | 10.1016/j.bmcl.2016.03.032 | Apoptosis regulator Bcl-2 | 1 |
| 26988306 | 10.1016/j.bmcl.2016.03.032 | Bcl-2-like protein 1 | 1 |
| 26988306 | 10.1016/j.bmcl.2016.03.032 | Unchecked | 1 |
| 31580668 | 10.1021/acs.jmedchem.9b00983 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine