Compound Detail
CHEMBL5575932
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O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5575932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSVWRWHSYZIFDS-CVEARBPZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
2.32
ALogP
8
HBA
1
HBD
103.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
EC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP | IC50 | = | 1.2 | nM | 8.92 | Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence bas... | 38277917 |
| NCI-H1373 | IC50 | = | 21.0 | nM | 7.68 | Antiproliferative activity against human NCI-H1373 cells incubated for 4 days by... | 38277917 |
| Unchecked | EC50 | = | 47.0 | nM | 7.33 | Upregulation of IFN-beta expression in mouse RAW264.7 cells incubated for 1 day ... | 38277917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38277917 | 10.1016/j.ejmech.2024.116160 | NCI-H1373 | 2 |
| 38277917 | 10.1016/j.ejmech.2024.116160 | Unchecked | 2 |
| 38277917 | 10.1016/j.ejmech.2024.116160 | ADMET | 2 |
| 38277917 | 10.1016/j.ejmech.2024.116160 | Protein mono-ADP-ribosyltransferase TIPARP | 1 |
Data from ChEMBL 36 via Core Engine