Compound Detail
CHEMBL3403751
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Basic Information
| ChEMBL ID | CHEMBL3403751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKTNVFPJFKZIFM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
367.8
MW (Da)
5.40
ALogP
3
HBA
1
HBD
50.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.275 | 40.0 | 2 |
| Calcium release-activated calcium channel protein 1 CHEMBL2384891 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| LAD2 CHEMBL4483253 | IC50 | 6.35 | 6.35 | 443.0 | 1 |
| Whole blood CHEMBL2367373 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 596.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2179.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 415.98 | nM | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Orai channel in phytohemagglutinin-stimulated human Jurkat E6-1 ce... | 25690784 |
| Unchecked | IC50 | = | 71.0 | nM | 7.15 | Inhibition of Orai-mediated calcium entry in human Jurkat E6-1 cells after 1 hr ... | 25690784 |
| Calcium release-activated calcium channel protein 1 | IC50 | = | 104.0 | nM | 6.98 | Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as inhibition... | 25690784 |
| LAD2 | IC50 | = | 443.0 | nM | 6.35 | Inhibition of degranulation in human LAD2 cells assessed as inhibition of IgE-in... | 25690784 |
| Whole blood | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of IL2 secretion in rat whole blood after 24 hrs by Rat IL-2 DuoSet a... | 25690784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25690784 | 10.1016/j.bmcl.2015.01.063 | Rattus norvegicus | 7 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | Unchecked | 2 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | Liver microsome | 2 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | Calcium release-activated calcium channel protein 1 | 1 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | LAD2 | 1 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | Whole blood | 1 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | CHO | 1 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | ADMET | 1 |
| 25690784 | 10.1016/j.bmcl.2015.01.063 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine