Compound Detail
CHEMBL4531016
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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ncc34)nc2N2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL4531016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGEGQSNDVNAPBM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.7
MW (Da)
4.02
ALogP
8
HBA
2
HBD
133.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.35 | 7.35 | 44.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 6.166 | nM | 8.21 | Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in p... | 31846325 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 44.67 | nM | 7.35 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... | 31846325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31846325 | 10.1021/acs.jmedchem.9b00622 | Poly [ADP-ribose] polymerase 1 | 1 |
| 31846325 | 10.1021/acs.jmedchem.9b00622 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine