Compound Detail
CHEMBL2170631
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Basic Information
| ChEMBL ID | CHEMBL2170631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REUPOOSGSYNYCY-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
3.22
ALogP
4
HBA
3
HBD
123.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 CHEMBL2781 | IC50 | 7.21 | 6.955 | 61.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change afte... | 22803959 |
| Sodium/hydrogen exchanger 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propio... | 22803959 |
| Cytochrome P450 2C9 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP2C9 in human liver microsomes using 7-methoxy-4-(trifluoromethy... | 22803959 |
| Cytochrome P450 2D6 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methyla... | 22803959 |
| Cytochrome P450 2C19 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin a... | 22803959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22803959 | 10.1021/jm300601d | Liver microsomes | 2 |
| 22803959 | 10.1021/jm300601d | Sodium/hydrogen exchanger 1 | 2 |
| 22803959 | 10.1021/jm300601d | ADMET | 1 |
| 22803959 | 10.1021/jm300601d | Cytochrome P450 3A4 | 1 |
| 22803959 | 10.1021/jm300601d | Cytochrome P450 2D6 | 1 |
| 22803959 | 10.1021/jm300601d | Cytochrome P450 2C9 | 1 |
| 22803959 | 10.1021/jm300601d | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine