Compound Detail
CHEMBL3895790
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C=C(c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Basic Information
| ChEMBL ID | CHEMBL3895790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQOYPUQPZRJYPK-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
683.9
MW (Da)
8.64
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.65
Ki 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.65 | 5.266 | 2250.0 | 5 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 60.0 | nM | 7.22 | Inhibition of 5-FAM-Bid peptide binding to MCL-1 (unknown origin) by fluorescenc... | 27712939 |
| NON-PROTEIN TARGET | IC50 | = | 2250.0 | nM | 5.65 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | 27712939 |
| Apoptosis regulator Bcl-2 | Ki | = | 4200.0 | nM | 5.38 | Inhibition of 5-FAM-Bid peptide binding to Bcl-2 (unknown origin) by fluorescenc... | 27712939 |
| NON-PROTEIN TARGET | IC50 | = | 4860.0 | nM | 5.31 | Growth inhibition of human HL60 cells after 72 hrs by MTT assay | 27712939 |
| NON-PROTEIN TARGET | IC50 | = | 7400.0 | nM | 5.13 | Growth inhibition of human NCI-H23 cells after 72 hrs by MTT assay | 27712939 |
| NON-PROTEIN TARGET | IC50 | = | 7630.0 | nM | 5.12 | Growth inhibition of human U266 cells after 72 hrs by MTT assay | 27712939 |
| NON-PROTEIN TARGET | IC50 | = | 7640.0 | nM | 5.12 | Growth inhibition of human SKOV3 cells after 72 hrs by MTT assay | 27712939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27712939 | 10.1016/j.bmcl.2016.09.061 | NON-PROTEIN TARGET | 5 |
| 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