Compound Detail
CHEMBL402163
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CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL402163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAGHLFTZTQQKMD-QSVLQNJRSA-N |
| Parent Compound | CHEMBL1185242 |
| Active Moiety | CHEMBL1185242 |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.0
MW (Da)
4.80
ALogP
6
HBA
1
HBD
99.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 54.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.21 | nM | 9.68 | Inhibition of human recombinant DPP4 expressed in insect cell | 18331795 |
| Dipeptidyl peptidase 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human recombinant QPP expressed in baculovirus system | 18331795 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of human ERG | 18331795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Unchecked | 6 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Rattus norvegicus | 3 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Dipeptidyl peptidase 4 | 1 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Dipeptidyl peptidase 2 | 1 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine