Compound Detail
CHEMBL5203252
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O=C(Nc1ccccc1)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5203252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGLVLXDXUNBIQC-KFKSRMPPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
5.49
ALogP
6
HBA
1
HBD
68.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BCL2/BID CHEMBL5169265 | Ki | 6.09 | 6.09 | 810.0 | 1 |
| Bcl-xL/Bcl-2-like protein 11 CHEMBL3883287 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BCL2/BID | Ki | = | 810.0 | nM | 6.09 | Binding affinity to Bcl-2 /Bid (unknown origin) assessed as inhibition constant ... | 33333396 |
| Bcl-xL/Bcl-2-like protein 11 | Ki | = | 1100.0 | nM | 5.96 | Binding affinity to Bcl-xL/Bim (unknown origin) assessed as inhibition constant ... | 33333396 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 2200.0 | nM | 5.66 | Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b... | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33333396 | 10.1016/j.ejmech.2020.113038 | Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-xL/Bcl-2-like protein 11 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | BCL2/BID | 1 |
Data from ChEMBL 36 via Core Engine