Compound Detail
CHEMBL3342194
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O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4cccn4)cc3)s1)CC2
Basic Information
| ChEMBL ID | CHEMBL3342194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYRRMZZQPATMEV-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
6.46
ALogP
10
HBA
2
HBD
122.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
EC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.99 | nM | 9.0 | Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human... | 25313317 |
| Apoptosis regulator Bcl-2 | Ki | = | 150.0 | nM | 6.82 | Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay | 25313317 |
| Bcl-2-like protein 1 | EC50 | = | 640.0 | nM | 6.19 | Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed ... | 25313317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25313317 | 10.1021/ml5001867 | Bcl-2-like protein 1 | 3 |
| 25313317 | 10.1021/ml5001867 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine