Compound Detail
CHEMBL2325601
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Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL2325601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCDLGAPJZJODRJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
533.9
MW (Da)
5.52
ALogP
7
HBA
3
HBD
123.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.3 | 8.175 | 5.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.26 | 6.26 | 552.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.98 | 4.98 | 10549.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 5.0 | nM | 8.3 | Inhibition of NaV1.7 ion channel (unknown origin) | 23177785 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... | 28682065 |
| Cytochrome P450 2C9 | IC50 | = | 552.0 | nM | 6.26 | Inhibition of CYP2C9 (unknown origin) | 28682065 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 10549.0 | nM | 4.98 | Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation ... | 28682065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | No relevant target | 2 |
| 23177785 | 10.1016/j.bmcl.2012.10.102 | Sodium channel protein type 9 subunit alpha | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Sodium channel protein type 5 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Sodium channel protein type 9 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Cytochrome P450 3A4 | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Cytochrome P450 2C9 | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Liver | 1 |
Data from ChEMBL 36 via Core Engine