Compound Detail
CHEMBL375078
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Basic Information
| ChEMBL ID | CHEMBL375078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROODQCZSWXEDJL-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
191.1
MW (Da)
0.52
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.4
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA ligase 1 CHEMBL5694 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| DNA ligase 1 CHEMBL5694 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA ligase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation a... | 18630893 |
| DNA ligase 1 | Ki | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant DNA ligase 1 using nicked DNA substrate by kinet... | 18630893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630893 | 10.1021/jm8001668 | DNA ligase 1 | 5 |
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 18630893 | 10.1021/jm8001668 | No relevant target | 1 |
| 31499361 | 10.1016/j.ejmech.2019.111657 | DNA ligase 1 | 1 |
Data from ChEMBL 36 via Core Engine