Compound Detail
CHEMBL223338
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Basic Information
| ChEMBL ID | CHEMBL223338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCXAUENZKSNKQP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
237.2
MW (Da)
0.72
ALogP
6
HBA
3
HBD
109.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF CHEMBL3883316 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Flap endonuclease 1 CHEMBL5027 | IC50 | 4.63 | 4.63 | 23300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | Mus musculus |
| T1/2 | 2.317 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based i... | 26321360 |
| Flap endonuclease 1 | IC50 | = | 23300.0 | nM | 4.63 | Inhibition of FEN1 (unknown origin) | 26321360 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of HIV1 integrase strand transfer activity | 17428043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26321360 | 10.1016/j.bmcl.2015.08.024 | No relevant target | 2 |
| 17428043 | 10.1021/jm070027u | Unchecked | 1 |
| 26321360 | 10.1016/j.bmcl.2015.08.024 | DNA excision repair protein ERCC-1/DNA repair endonuclease XPF | 1 |
| 26321360 | 10.1016/j.bmcl.2015.08.024 | Flap endonuclease 1 | 1 |
| 26321360 | 10.1016/j.bmcl.2015.08.024 | Deoxyribonuclease-1 | 1 |
| 26321360 | 10.1016/j.bmcl.2015.08.024 | HepG2 | 1 |
| 26321360 | 10.1016/j.bmcl.2015.08.024 | Liver | 1 |
| 26321360 | 10.1016/j.bmcl.2015.08.024 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine