Compound Detail
CHEMBL4461392
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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4461392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBECCWNXJQTRHP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
646.7
MW (Da)
3.18
ALogP
10
HBA
2
HBD
149.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.46 | 6.46 | 346.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.4365 | nM | 9.36 | 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 | = | 346.74 | nM | 6.46 | 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