Compound Detail
CHEMBL5183278
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C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5183278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIRFUJAKIMLEFY-JSGCOSHPSA-N |
2
Targets
3
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
551.4
MW (Da)
2.49
ALogP
8
HBA
1
HBD
109.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 8.91 | 8.835 | 1.2 | 2 |
| NCI-H1373 CHEMBL4296389 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 682.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1835.0 | ng.hr.mL-1 | Mus musculus |
| CL | 50.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3345785.58 | nM | Mus musculus |
| F | 121.0 | % | Mus musculus |
| F | 53.9 | % | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| T1/2 | 4.4 | 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 | = | 1.243 | nM | 8.91 | Inhibition of PARP7 (unknown origin) by HTRF assay | 36385937 |
| Protein mono-ADP-ribosyltransferase TIPARP | IC50 | = | 1.75 | nM | 8.76 | Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 ... | 37826932 |
| NCI-H1373 | IC50 | = | 15.0 | nM | 7.82 | 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 | 11 |
| 37826932 | 10.1016/j.ejmech.2023.115836 | NCI-H1373 | 2 |
| 36385937 | 10.1021/acsmedchemlett.2c00416 | Protein mono-ADP-ribosyltransferase TIPARP | 1 |
| 36385937 | 10.1021/acsmedchemlett.2c00416 | ADMET | 1 |
| 37826932 | 10.1016/j.ejmech.2023.115836 | Protein mono-ADP-ribosyltransferase TIPARP | 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