Compound Detail
CHEMBL2030452
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Basic Information
| ChEMBL ID | CHEMBL2030452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSHOSZQLVLPEGG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
4.60
ALogP
4
HBA
1
HBD
69.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Kd 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4295557 | Kd | 5.12 | 5.12 | 7600.0 | 1 |
| Rap guanine nucleotide exchange factor 4 CHEMBL2029198 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Kd | = | 7600.0 | nM | 5.12 | Binding affinity to MERS-CoV papain-like protease by SPR analysis | 30940566 |
| Rap guanine nucleotide exchange factor 4 | IC50 | = | 8400.0 | nM | 5.08 | Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP b... | 22607683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22607683 | 10.1016/j.bmcl.2012.04.082 | Rap guanine nucleotide exchange factor 4 | 3 |
| 22607683 | 10.1016/j.bmcl.2012.04.082 | Unchecked | 2 |
| 22607683 | 10.1016/j.bmcl.2012.04.082 | Rap guanine nucleotide exchange factor 3 | 1 |
| 30940566 | 10.1016/j.bmc.2019.03.050 | Replicase polyprotein 1ab | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine