Compound Detail
CHEMBL583014
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Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL583014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHSRTUXPXLVIAG-CALCHBBNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
5.04
ALogP
5
HBA
2
HBD
70.2
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cell... | 19773162 |
| Alpha-2A adrenergic receptor | IC50 | = | 200.0 | nM | 6.7 | Displacement of [3H]MK-912 from human adrenergic alpha2A receptor | 19773162 |
| Histamine H1 receptor | IC50 | = | 1210.0 | nM | 5.92 | Displacement of [3H]pyrilamine from human histamine H1 receptor | 19773162 |
| Alpha-1A adrenergic receptor | IC50 | = | 1320.0 | nM | 5.88 | Displacement of [3H]prazosin from human adrenergic alpha1A receptor | 19773162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19773162 | 10.1016/j.bmcl.2009.09.003 | Melanin-concentrating hormone receptor 1 | 1 |
| 19773162 | 10.1016/j.bmcl.2009.09.003 | 5-hydroxytryptamine receptor 2B | 1 |
| 19773162 | 10.1016/j.bmcl.2009.09.003 | Alpha-2A adrenergic receptor | 1 |
| 19773162 | 10.1016/j.bmcl.2009.09.003 | Alpha-1A adrenergic receptor | 1 |
| 19773162 | 10.1016/j.bmcl.2009.09.003 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine