Compound Detail
CHEMBL2059865
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Basic Information
| ChEMBL ID | CHEMBL2059865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMSKKYBHDQYHMC-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
7
PK Parameters
19
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
4.61
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.89
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Protein smoothened CHEMBL5971 | EC50 | 7.89 | 7.39 | 13.0 | 2 |
| Protein smoothened CHEMBL6080 | EC50 | 7.89 | 7.82 | 13.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12535.0 | ng.hr.mL-1 | Mus musculus |
| CL | 8.3 | mL.min-1.kg-1 | Mus musculus |
| F | 83.0 | % | Mus musculus |
| Fu | 0.056 | - | Homo sapiens |
| Fu | 0.06 | - | Homo sapiens |
| Fu | 0.04 | - | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 2.4 | nM | 8.62 | Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by lu... | 31862310 |
| Protein smoothened | EC50 | = | 13.0 | nM | 7.89 | Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in al... | 22704236 |
| Protein smoothened | EC50 | = | 13.0 | nM | 7.89 | Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells a... | 31862310 |
| Protein smoothened | EC50 | = | 18.0 | nM | 7.75 | Displacement of BODIPY-labeled cyclopamine from mouse SMO transfected in human H... | 31862310 |
| Protein smoothened | EC50 | = | 130.0 | nM | 6.89 | Displacement of BODIPY-labeled cyclopamine from human SMO transfected in human H... | 31862310 |
| Mitogen-activated protein kinase 14 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of p38alpha | 22704236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Mus musculus | 5 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Protein smoothened | 4 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Mus musculus | 3 |
| 31862310 | 10.1016/j.bmc.2019.115227 | ADMET | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 31862310 | 10.1016/j.bmc.2019.115227 | No relevant target | 2 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Protein smoothened | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Mitogen-activated protein kinase 14 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Plasma | 1 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | No relevant target | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Unchecked | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | NCI-H460 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | COLO 205 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine