Compound Detail
CHEMBL3287296
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O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCOc3ccccc3)c(C(=O)O)n1)CC2
Basic Information
| ChEMBL ID | CHEMBL3287296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKEFYKXFFFEGCZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
6.22
ALogP
7
HBA
2
HBD
104.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.2 | 6.2 | 626.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 11.0 | nM | 7.96 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unkn... | 33062160 |
| Bcl-2-like protein 1 | IC50 | = | 16.0 | nM | 7.8 | Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by... | 24944740 |
| Apoptosis regulator Bcl-2 | Ki | = | 626.0 | nM | 6.2 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) F-Bak(GQVGRQLAIIGDK(6-FAM)IN... | 33062160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24944740 | 10.1021/ml500030p | Bcl-2-like protein 1 | 1 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | Bcl-2-like protein 1 | 1 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine