Compound Detail
CHEMBL1916190
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C[C@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1916190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXQCDPHEHLJANN-BHBYDHKZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
784.9
MW (Da)
6.97
ALogP
10
HBA
2
HBD
128.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 2 CHEMBL4677 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 homolog CHEMBL5768 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 2 | Ki | = | 63.0 | nM | 7.2 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bc... | 21807512 |
| Bcl-2-like protein 1 | Ki | = | 99.0 | nM | 7.0 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... | 21807512 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 homolog | Ki | = | 2000.0 | nM | 5.7 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MC... | 21807512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21807512 | 10.1016/j.bmcl.2011.06.134 | Bcl-2-like protein 1 | 3 |
| 21807512 | 10.1016/j.bmcl.2011.06.134 | Bcl-2-like protein 2 | 1 |
| 21807512 | 10.1016/j.bmcl.2011.06.134 | Induced myeloid leukemia cell differentiation protein Mcl-1 homolog | 1 |
Data from ChEMBL 36 via Core Engine