Compound Detail
CHEMBL5647433
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OC[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5647433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHMJGOPWJYAQLC-GJZGRUSLSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.9
MW (Da)
1.93
ALogP
8
HBA
1
HBD
103.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 7.83 | 7.83 | 14.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 421.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 544.0 | ng.hr.mL-1 | Mus musculus |
| CL | 49.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 400.0 | ug.mL-1 | Mus musculus |
| F | 25.8 | % | Mus musculus |
| T1/2 | 0.6 | hr | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP | IC50 | = | 0.66 | nM | 9.18 | Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 ... | 37826932 |
| NCI-H1373 | IC50 | = | 14.8 | nM | 7.83 | 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 | ADMET | 9 |
| 37826932 | 10.1016/j.ejmech.2023.115836 | Protein mono-ADP-ribosyltransferase TIPARP | 1 |
| 37826932 | 10.1016/j.ejmech.2023.115836 | NCI-H1373 | 1 |
| 37826932 | 10.1016/j.ejmech.2023.115836 | MDA-MB-436 | 1 |
| 37826932 | 10.1016/j.ejmech.2023.115836 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine