Compound Detail
CHEMBL4745923
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NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
Basic Information
| ChEMBL ID | CHEMBL4745923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDVDXJJYSVRAJX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
1.16
ALogP
11
HBA
2
HBD
169.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.97 | 7.97 | 10.8 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.93 | 6.93 | 118.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 10.8 | nM | 7.97 | Inhibition of PARP1 (unknown origin) | 33309164 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 118.5 | nM | 6.93 | Inhibition of PI3Kalpha (unknown origin) | 33309164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33309164 | 10.1016/j.ejmech.2020.113054 | Poly [ADP-ribose] polymerase 1 | 2 |
| 33309164 | 10.1016/j.ejmech.2020.113054 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
Data from ChEMBL 36 via Core Engine