Compound Detail
CHEMBL2030844
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CCOC(=O)c1nn(-c2ccccc2)c(C)c1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL2030844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQKBIYZZVFKIBL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
6.49
ALogP
8
HBA
1
HBD
127.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 5.38 | 5.38 | 4190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 640.0 | nM | 6.19 | Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as subst... | 22608393 |
| Apoptosis regulator Bcl-2 | IC50 | = | 4190.0 | nM | 5.38 | Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate af... | 22608393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22608393 | 10.1016/j.bmcl.2012.04.106 | Bcl-2-like protein 1 | 1 |
| 22608393 | 10.1016/j.bmcl.2012.04.106 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine