Compound Detail
CHEMBL331603
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Basic Information
| ChEMBL ID | CHEMBL331603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJUHRAPXNFPKDW-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.9
MW (Da)
5.06
ALogP
2
HBA
0
HBD
33.2
PSA (Ų)
0.73
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.31
Ki 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL4701 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Sodium-dependent neutral amino acid transporter B(0)AT2 CHEMBL3351189 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Platelet-activating factor receptor CHEMBL250 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 51.0 | nM | 7.29 | Binding affinity to histamine H1 receptor in rat brain membranes was evaluated u... | 1671420 |
| Histamine H1 receptor | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]mepyramine from human histamine H1 receptor expressed in Sf9... | 25318072 |
| Sodium-dependent neutral amino acid transporter B(0)AT2 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within ... | 25318072 |
| Platelet-activating factor receptor | IC50 | = | 33000.0 | nM | 4.48 | Concentration required to cause 50% inhibition of platelet activating factor (PA... | 1671420 |
| Homo sapiens | IC50 | = | 33000.0 | nM | 4.48 | In vitro antagonist activity, determined by 50% inhibition of PAF-induced platel... | 9934454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1671420 | 10.1021/jm00105a069 | Platelet-activating factor receptor | 1 |
| 1671420 | 10.1021/jm00105a069 | Histamine H1 receptor | 1 |
| 9934454 | 10.1016/s0960-894x(98)00626-x | Homo sapiens | 1 |
| 25318072 | 10.1021/jm501086v | Histamine H1 receptor | 1 |
| 25318072 | 10.1021/jm501086v | Sodium-dependent neutral amino acid transporter B(0)AT2 | 1 |
Data from ChEMBL 36 via Core Engine