Compound Detail
CHEMBL5180081
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O=C(CN1CCC(SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)CC1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL5180081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTRNIXWEXIRUMI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
789.0
MW (Da)
4.30
ALogP
11
HBA
5
HBD
185.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase PARP14 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PARP14 (unknown origin) | 35608571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35608571 | 10.1021/acs.jmedchem.2c00281 | Protein mono-ADP-ribosyltransferase PARP14 | 1 |
Data from ChEMBL 36 via Core Engine