Compound Detail
CHEMBL4848869
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Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3n2)cn1
Basic Information
| ChEMBL ID | CHEMBL4848869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMBBXGKYRZNGTQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.8
MW (Da)
3.49
ALogP
12
HBA
2
HBD
159.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 3.7 | nM | 8.43 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... | 33740547 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 8.8 | nM | 8.06 | Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo... | 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