Compound Detail
CHEMBL3343259
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Basic Information
| ChEMBL ID | CHEMBL3343259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNGMAZMILYCGQO-NBGIEHNGSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.95
ALogP
6
HBA
1
HBD
93.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.3
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.3 | 8.075 | 5.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.97 | 6.94 | 106.0 | 2 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 5.0 | nM | 8.3 | Binding affinity to human OX2R by radioligand displacement binding assay | 25953512 |
| Orexin receptor type 2 | Ki | = | 14.0 | nM | 7.85 | Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 ... | 25267004 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 106.0 | nM | 6.97 | Binding affinity to human OX1R by radioligand displacement binding assay | 25953512 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 123.0 | nM | 6.91 | Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 ... | 25267004 |
| Cytochrome P450 2C8 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP2C8 in human liver microsomes using rosiglitazone as susbtrate ... | 25953512 |
| Cytochrome P450 2C19 | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as susbtrate... | 25953512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25953512 | 10.1021/acs.jmedchem.5b00217 | No relevant target | 2 |
| 25267004 | 10.1016/j.bmc.2014.08.034 | Orexin receptor type 2 | 1 |
| 25267004 | 10.1016/j.bmc.2014.08.034 | Orexin/Hypocretin receptor type 1 | 1 |
| 25267004 | 10.1016/j.bmc.2014.08.034 | ADMET | 1 |
| 25267004 | 10.1016/j.bmc.2014.08.034 | No relevant target | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Orexin/Hypocretin receptor type 1 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Orexin receptor type 2 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Cytochrome P450 3A | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Liver microsome | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | ADMET | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Cytochrome P450 1A2 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Cytochrome P450 2C8 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Cytochrome P450 2C9 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Cytochrome P450 2C19 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine