Compound Detail
CHEMBL2031009
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CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
Basic Information
| ChEMBL ID | CHEMBL2031009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNOSJNLSDKBBLW-NDEPHWFRSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
746.7
MW (Da)
6.91
ALogP
8
HBA
2
HBD
132.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 8.06 | 8.0567 | 8.8 | 3 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 8.05 | 8.025 | 9.0 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.42 | 5.42 | 3790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 8.78 | nM | 8.06 | Fluorescence Polarization Assay (FPA): The assays were performed in black flat-b... | - |
| Apoptosis regulator Bcl-2 | IC50 | = | 8.78 | nM | 8.06 | Fluorescence Polarization Assay (FPA): The assays were performed in black flat-b... | - |
| Apoptosis regulator Bcl-2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate af... | 22608393 |
| Bcl-2-like protein 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as subst... | 22608393 |
| Bcl-2-like protein 1 | IC50 | = | 10.0 | nM | 8.0 | Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed i... | - |
| MV4-11 | IC50 | = | 330.0 | nM | 6.48 | Cytotoxicity against human MV411 cells after 72 hrs by firefly luciferase-based ... | 22608393 |
| NON-PROTEIN TARGET | IC50 | = | 3790.0 | nM | 5.42 | Cytotoxicity against human SU-DHL4 cells after 72 hrs by firefly luciferase-base... | 22608393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22608393 | 10.1016/j.bmcl.2012.04.106 | Unchecked | 3 |
| 22608393 | 10.1016/j.bmcl.2012.04.106 | MV4-11 | 2 |
| 22608393 | 10.1016/j.bmcl.2012.04.106 | Apoptosis regulator Bcl-2 | 1 |
| 22608393 | 10.1016/j.bmcl.2012.04.106 | Bcl-2-like protein 1 | 1 |
| 22608393 | 10.1016/j.bmcl.2012.04.106 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine