Compound Detail
CHEMBL2030863
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CCCCCS(=O)(=O)NC(=O)c1ccc(-c2c(CO)nn(-c3ccc(Oc4cccc(Cl)c4)cc3)c2CCCC)c(C(=O)N2CCc3ccccc3C2)c1
Basic Information
| ChEMBL ID | CHEMBL2030863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYZJLANKCMLFJB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
769.4
MW (Da)
8.27
ALogP
8
HBA
2
HBD
130.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate af... | 22608393 |
| Bcl-2-like protein 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as subst... | 22608393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine