Compound Detail
CHEMBL2031001
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CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
Basic Information
| ChEMBL ID | CHEMBL2031001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGBWJMXGRPCRTB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
801.8
MW (Da)
7.63
ALogP
7
HBA
1
HBD
112.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate af... | 22608393 |
| Bcl-2-like protein 1 | IC50 | = | 970.0 | nM | 6.01 | 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