Compound Detail
CHEMBL184712
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Cc1ccc(NC(=O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL184712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHMWPKDBVRDSTN-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
6.21
ALogP
5
HBA
2
HBD
83.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.7 | 7.65 | 20.0 | 2 |
| Protein smoothened CHEMBL5971 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 36.72 | ng.hr.mL-1 | Rattus norvegicus |
| Fu | 0.01 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 20.0 | nM | 7.7 | Concentration required to inhibit human mitogen activated protein kinase p38 act... | 15454231 |
| Mitogen-activated protein kinase 14 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of p38alpha | 22704236 |
| Protein smoothened | IC50 | = | 450.0 | nM | 6.35 | Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter ... | 22704236 |
| Homo sapiens | IC50 | = | 14100.0 | nM | 4.85 | Concentration required to inhibit lipopolysaccharide induced TNF-alpha release w... | 15454231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15454231 | 10.1016/j.bmcl.2004.08.006 | Mus musculus | 2 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Protein smoothened | 2 |
| 15454231 | 10.1016/j.bmcl.2004.08.006 | Mitogen-activated protein kinase 14 | 1 |
| 15454231 | 10.1016/j.bmcl.2004.08.006 | Homo sapiens | 1 |
| 15454231 | 10.1016/j.bmcl.2004.08.006 | ADMET | 1 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Mitogen-activated protein kinase 14 | 1 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | No relevant target | 1 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine