Compound Detail
CHEMBL4744783
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NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
Basic Information
| ChEMBL ID | CHEMBL4744783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORFAAEFWFKRACI-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
0.55
ALogP
12
HBA
2
HBD
182.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.24 | 8.22 | 5.8 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.24 | 8.22 | 5.8 | 2 |
| HCC1937 CHEMBL1075458 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.39 | 5.39 | 4115.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 5.8 | nM | 8.24 | Inhibition of PARP1 (unknown origin) | 33309164 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 5.8 | nM | 8.24 | Inhibition of PI3K-alpha (unknown origin) incubated for 40 mins in presence of A... | 35051747 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 6.3 | nM | 8.2 | Inhibition of PI3Kalpha (unknown origin) | 33309164 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence ass... | 35051747 |
| HCC1937 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of cell proliferation in human HCC1937 cells incubated for 72 hrs by ... | 35051747 |
| HCT-116 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of cell proliferation in human HCT-116 cells incubated for 72 hrs by ... | 35051747 |
| MDA-MB-231 | IC50 | = | 4115.0 | nM | 5.39 | Inhibition of cell proliferation in human MDA-MB-231 cells incubated for 72 hrs ... | 35051747 |
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 |
| 33309164 | 10.1016/j.ejmech.2020.113054 | No relevant target | 1 |
| 35051747 | 10.1016/j.ejmech.2022.114109 | Poly [ADP-ribose] polymerase 1 | 1 |
| 35051747 | 10.1016/j.ejmech.2022.114109 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 35051747 | 10.1016/j.ejmech.2022.114109 | HCT-116 | 1 |
| 35051747 | 10.1016/j.ejmech.2022.114109 | HCC1937 | 1 |
| 35051747 | 10.1016/j.ejmech.2022.114109 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine