Compound Detail
CHEMBL3983880
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O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cn(Cc4ccccc4)nn3)c(C(=O)O)n1)CC2
Basic Information
| ChEMBL ID | CHEMBL3983880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGEMJPBZSUHINL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
5.51
ALogP
9
HBA
2
HBD
126.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.22 | 7.575 | 6.0 | 2 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.46 | 6.46 | 348.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 5.96 | nM | 8.22 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unkn... | 33062160 |
| Bcl-2-like protein 1 | Ki | = | 117.0 | nM | 6.93 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The measur... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 348.0 | nM | 6.46 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) F-Bak(GQVGRQLAIIGDK(6-FAM)IN... | 33062160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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