Compound Detail
CHEMBL1916193
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CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1916193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIKGILWDETZVHR-XWDCEDKXSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
813.0
MW (Da)
7.60
ALogP
10
HBA
2
HBD
128.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.48 | 7.5867 | 3.3 | 3 |
| Bcl-2-like protein 2 CHEMBL4677 | Ki | 7.23 | 7.23 | 59.0 | 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 1 | Ki | = | 3.3 | nM | 8.48 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bc... | 21807512 |
| Bcl-2-like protein 2 | Ki | = | 59.0 | nM | 7.23 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bc... | 21807512 |
| Bcl-2-like protein 1 | Ki | = | 63.0 | nM | 7.2 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... | 21807512 |
| Bcl-2-like protein 1 | Ki | = | 83.0 | nM | 7.08 | 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