Compound Detail
CHEMBL2059866
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Basic Information
| ChEMBL ID | CHEMBL2059866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIZZQZANQFYVIQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
4.62
ALogP
5
HBA
1
HBD
69.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.05
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Protein smoothened CHEMBL5971 | EC50 | 7.05 | 7.05 | 89.0 | 1 |
| Protein smoothened CHEMBL6080 | EC50 | 7.05 | 7.05 | 89.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.095 | - | Homo sapiens |
| Fu | 0.095 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter ... | 22704236 |
| Protein smoothened | EC50 | = | 89.0 | nM | 7.05 | Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in al... | 22704236 |
| Protein smoothened | EC50 | = | 89.0 | nM | 7.05 | Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells a... | 31862310 |
| Mitogen-activated protein kinase 14 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of p38alpha | 22704236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33112606 | 10.1021/acs.jmedchem.0c01457 | No relevant target | 4 |
| 31862310 | 10.1016/j.bmc.2019.115227 | ADMET | 3 |
| 22704236 | 10.1016/j.bmcl.2012.04.104 | Protein smoothened | 2 |
| 31862310 | 10.1016/j.bmc.2019.115227 | No relevant target | 2 |
| 33112606 | 10.1021/acs.jmedchem.0c01457 | ADMET | 2 |
| 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Protein smoothened | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine