Compound Detail
CHEMBL1271489
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Basic Information
| ChEMBL ID | CHEMBL1271489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRWIMPDPKYXNEE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.84
ALogP
7
HBA
1
HBD
86.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 50000.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 1.585 | nM | 8.8 | Antagonist activity against human orexin 2 receptor expressed in CHO cells asses... | 20933413 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 794.33 | nM | 6.1 | Antagonist activity against human orexin 1 receptor expressed in CHO cells asses... | 20933413 |
| Cytochrome P450 3A4 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP3A4 using DEF substrate by CYPEX bactosome P450 inhibition assa... | 20933413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Unchecked | 8 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Orexin/Hypocretin receptor type 1 | 2 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Orexin receptor type 2 | 2 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Cytochrome P450 3A4 | 2 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Liver microsomes | 2 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Cytochrome P450 1A2 | 1 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Cytochrome P450 2C9 | 1 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Cytochrome P450 2C19 | 1 |
| 20933413 | 10.1016/j.bmcl.2010.09.090 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine