Compound Detail
CHEMBL5187422
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Nc1ccc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL5187422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHFFKHVGAKIDNO-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
4.26
ALogP
5
HBA
1
HBD
85.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase theta CHEMBL6025 | IC50 | 9.26 | 7.8433 | 0.6 | 3 |
| HCT-116 CHEMBL394 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.35 | 6.01 | 450.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24719.29 | ng.hr.mL-1 | Mus musculus |
| AUC | 16214.26 | ng.hr.mL-1 | Mus musculus |
| AUC | 7311.34 | ng.hr.mL-1 | Mus musculus |
| CL | 36.8 | mL.min-1.kg-1 | Mus musculus |
| F | 66.0 | % | Mus musculus |
| Fu | 0.052 | - | Mus musculus |
| T1/2 | 0.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase theta | IC50 | = | 0.55 | nM | 9.26 | Inhibition of N-terminal His8-tagged/C-terminal FLAG-tagged full length human DN... | 36126059 |
| DNA polymerase theta | IC50 | = | 5.8 | nM | 8.24 | Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expr... | 36126059 |
| HCT-116 | IC50 | = | 320.0 | nM | 6.5 | Antiproliferative activity against BRCA2 knock out human HCT-116 cells assessed ... | 36126059 |
| Unchecked | IC50 | = | 450.0 | nM | 6.35 | Inhibition of MMEJ-mediated DNA repair in CRSIPRR/Cas9-induced wildtype human HC... | 36126059 |
| DNA polymerase theta | IC50 | = | 940.0 | nM | 6.03 | Inhibition of DNA polymerase theta in LIG4 knock out HEK293T cells assessed as d... | 36126059 |
| Unchecked | IC50 | = | 2147.0 | nM | 5.67 | Inhibition of Alt-Ej-mediated DNA repair in LIG4 knock out HEK293T cells | 36126059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36126059 | 10.1021/acs.jmedchem.2c00998 | ADMET | 14 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | HCT-116 | 7 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | DNA polymerase theta | 4 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | Unchecked | 4 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | DNA polymerase alpha catalytic subunit | 1 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | DNA polymerase subunit gamma-1 | 1 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | DNA polymerase nu | 1 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | DNA-directed DNA/RNA polymerase mu | 1 |
| 36126059 | 10.1021/acs.jmedchem.2c00998 | DNA polymerase lambda | 1 |
Data from ChEMBL 36 via Core Engine