Compound Detail
CHEMBL3891088
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COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3891088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGMIJPOMKAAJFV-GIJQJNRQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.7
MW (Da)
5.58
ALogP
9
HBA
3
HBD
156.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 70.0 | nM | 7.16 | Inhibition of 5-FAM-Bid peptide binding to Bcl-XL (unknown origin) by fluorescen... | 27712939 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 590.0 | nM | 6.23 | Inhibition of 5-FAM-Bid peptide binding to MCL-1 (unknown origin) by fluorescenc... | 27712939 |
| Apoptosis regulator Bcl-2 | Ki | = | 1300.0 | nM | 5.89 | Inhibition of 5-FAM-Bid peptide binding to Bcl-2 (unknown origin) by fluorescenc... | 27712939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27712939 | 10.1016/j.bmcl.2016.09.061 | Unchecked | 2 |
| 27712939 | 10.1016/j.bmcl.2016.09.061 | Apoptosis regulator Bcl-2 | 1 |
| 27712939 | 10.1016/j.bmcl.2016.09.061 | Bcl-2-like protein 1 | 1 |
| 27712939 | 10.1016/j.bmcl.2016.09.061 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine