Compound Detail
CHEMBL403782
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CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCCCCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL403782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSUXPRPQUAYFJZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
5.33
ALogP
7
HBA
5
HBD
162.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement C1s subcomponent CHEMBL3913 | Ki | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 228.5 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| Vd | 2.65 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement C1s subcomponent | Ki | = | 22.0 | nM | 7.66 | Inhibition of Complement C1s subcomponent | 18242991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18242991 | 10.1016/j.bmcl.2008.01.064 | Unchecked | 4 |
| 18242991 | 10.1016/j.bmcl.2008.01.064 | Rattus norvegicus | 3 |
| 18242991 | 10.1016/j.bmcl.2008.01.064 | Complement C1s subcomponent | 1 |
| 18242991 | 10.1016/j.bmcl.2008.01.064 | No relevant target | 1 |
| 18242991 | 10.1016/j.bmcl.2008.01.064 | Sodium-dependent dopamine transporter | 1 |
| 18242991 | 10.1016/j.bmcl.2008.01.064 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine