Compound Detail
CHEMBL4859306
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Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
Basic Information
| ChEMBL ID | CHEMBL4859306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJIZKFOPJCXLAT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
3.28
ALogP
11
HBA
2
HBD
156.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo... | 33740547 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 14.0 | nM | 7.85 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... | 33740547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33740547 | 10.1016/j.ejmech.2021.113357 | Poly [ADP-ribose] polymerase 1 | 1 |
| 33740547 | 10.1016/j.ejmech.2021.113357 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine