Compound Detail
CHEMBL3912857
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Cc1nn(Cc2ccccc2)cc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3912857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMDJUGGGZMLBPA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
6.42
ALogP
8
HBA
2
HBD
113.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
EC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 9.19 | 8.37 | 0.7 | 2 |
| Bcl-2-like protein 1 CHEMBL3309112 | EC50 | 6.4 | 6.4 | 398.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.38 | 6.38 | 413.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.65 | nM | 9.19 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unkn... | 33062160 |
| Bcl-2-like protein 1 | Ki | = | 28.0 | nM | 7.55 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The measur... | - |
| Bcl-2-like protein 1 | EC50 | = | 398.0 | nM | 6.4 | FL5.12 Cellular Assay: The efficacy of the compounds of Formula (I) can also be ... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 413.0 | nM | 6.38 | 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 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine