Compound Detail
CHEMBL1689141
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1S(=O)(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1689141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXYGJHGNMRUJCS-UUWRZZSWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
924.5
MW (Da)
8.89
ALogP
11
HBA
2
HBD
127.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Bcl-2-like protein 2 CHEMBL4677 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 6.0 | nM | 8.22 | Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen compe... | 21366295 |
| Apoptosis regulator Bcl-2 | IC50 | = | 13.0 | nM | 7.89 | Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay | 21366295 |
| Bcl-2-like protein 2 | IC50 | = | 245.0 | nM | 6.61 | Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay | 21366295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21366295 | 10.1021/jm101596e | MEF | 4 |
| 21366295 | 10.1021/jm101596e | Bcl-2-like protein 1 | 1 |
| 21366295 | 10.1021/jm101596e | Apoptosis regulator Bcl-2 | 1 |
| 21366295 | 10.1021/jm101596e | Bcl-2-like protein 2 | 1 |
| 21366295 | 10.1021/jm101596e | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine