Compound Detail
CHEMBL1916191
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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 | CHEMBL1916191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXQCDPHEHLJANN-POURPWNDSA-N |
3
Targets
5
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 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 9.0 | 8.1733 | 1.0 | 3 |
| Bcl-2-like protein 2 CHEMBL4677 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 homolog CHEMBL5768 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 1.0 | nM | 9.0 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bc... | 21807512 |
| Bcl-2-like protein 1 | Ki | = | 3.7 | nM | 8.43 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... | 21807512 |
| Bcl-2-like protein 2 | Ki | = | 55.0 | nM | 7.26 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bc... | 21807512 |
| Bcl-2-like protein 1 | Ki | = | 81.0 | nM | 7.09 | 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 | = | 1500.0 | nM | 5.82 | 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