Compound Detail
CHEMBL5197021
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CC(C(N)=O)n1cc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL5197021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYRHFMYYZPAIDB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.4
MW (Da)
4.13
ALogP
5
HBA
1
HBD
94.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase theta CHEMBL6025 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14618.61 | ng.hr.mL-1 | Mus musculus |
| Fu | 0.044 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase theta | IC50 | = | 0.99 | nM | 9.0 | Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expr... | 36126059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36126059 | 10.1021/acs.jmedchem.2c00998 | ADMET | 2 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | DNA polymerase theta | 1 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine