Compound Detail
CHEMBL5646537
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O=C(CCOCC1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5646537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BANSZVBMEHYKAV-LOACHALJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
2.30
ALogP
8
HBA
1
HBD
103.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP | IC50 | = | 0.71 | nM | 9.15 | Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 ... | 37826932 |
| NCI-H1373 | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human NCI-H1373 cells assessed as inhibition ... | 37826932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37826932 | 10.1016/j.ejmech.2023.115836 | Protein mono-ADP-ribosyltransferase TIPARP | 1 |
| 37826932 | 10.1016/j.ejmech.2023.115836 | NCI-H1373 | 1 |
Data from ChEMBL 36 via Core Engine