Compound Detail
CHEMBL3892788
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Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL3892788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDJADLPQDRFYIJ-SIVZDDAJSA-N |
| Parent Compound | CHEMBL3949677 |
| Active Moiety | CHEMBL3949677 |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
4.44
ALogP
6
HBA
1
HBD
63.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.21 | 6.1033 | 6.1 | 3 |
| Sodium/hydrogen exchanger isoform 3 CHEMBL3879868 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
| Sodium/hydrogen exchanger 5 CHEMBL3058 | IC50 | 6.54 | 6.54 | 291.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.1 | nM | 8.21 | Inhibition of cat NHE3 expressed in LAP1 cell assessed as intracellular pH recov... | 27606885 |
| Sodium/hydrogen exchanger isoform 3 | IC50 | = | 7.8 | nM | 8.11 | Inhibition of pig NHE3 expressed in LAP1 cell assessed as intracellular pH recov... | 27606885 |
| Sodium/hydrogen exchanger 3 | IC50 | = | 10.2 | nM | 7.99 | Inhibition of rat NHE3 expressed in LAP1 cell assessed as intracellular pH recov... | 27606885 |
| Sodium/hydrogen exchanger 5 | IC50 | = | 291.0 | nM | 6.54 | Inhibition of human NHE5 expressed in LAP1 cell assessed as intracellular pH rec... | 27606885 |
| Cytochrome P450 2C9 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of CYP2C9 in pooled human hepatic microsomes using diclofenac substra... | 27606885 |
| Unchecked | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of PDE4 (unknown origin) | 27606885 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of GABA-gated chloride channel (unknown origin) | 27606885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27606885 | 10.1021/acs.jmedchem.6b00624 | ADMET | 21 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Unchecked | 8 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | NON-PROTEIN TARGET | 7 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Cytochrome P450 3A4 | 2 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Sodium/hydrogen exchanger isoform 3 | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Sodium/hydrogen exchanger 3 | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Sodium/hydrogen exchanger 1 | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Sodium/hydrogen exchanger 2 | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Sodium/hydrogen exchanger 5 | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Cytochrome P450 2C9 | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Salmonella typhimurium | 1 |
Data from ChEMBL 36 via Core Engine