Compound Detail
CHEMBL472994
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Basic Information
| ChEMBL ID | CHEMBL472994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USWLOKMMUTWFMD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
6.00
ALogP
5
HBA
0
HBD
51.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zinc finger protein GLI1/GLI2 CHEMBL4523629 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Sonic hedgehog protein CHEMBL5387 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Hedgehog signaling in human Shh-L2 cells | 17494766 |
| Sonic hedgehog protein | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase... | 19309080 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Antagonist activity at hedgehog receptor | 20708941 |
| Zinc finger protein GLI1/GLI2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of GLI1/GLI2 in mouse Shh Light2 cells assessed as reduction in endog... | 30986059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17494766 | 10.1073/pnas.0609699104 | NIH3T3 | 6 |
| 17494766 | 10.1073/pnas.0609699104 | Molecular identity unknown | 5 |
| 17494766 | 10.1073/pnas.0609699104 | Unchecked | 5 |
| 17494766 | 10.1073/pnas.0609699104 | Zinc finger protein GLI1 | 4 |
| 17494766 | 10.1073/pnas.0609699104 | PANC-1 | 3 |
| 17494766 | 10.1073/pnas.0609699104 | HEK293 | 3 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 17494766 | 10.1073/pnas.0609699104 | NON-PROTEIN TARGET | 2 |
| 17494766 | 10.1073/pnas.0609699104 | Jurkat | 2 |
| 17494766 | 10.1073/pnas.0609699104 | HepG2 | 2 |
| 17494766 | 10.1073/pnas.0609699104 | CWR22R | 1 |
| 19309080 | 10.1021/jm801420y | Sonic hedgehog protein | 1 |
| 20708941 | 10.1016/j.bmc.2010.07.038 | Unchecked | 1 |
| 25581017 | 10.1021/jm5018187 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30986059 | 10.1021/acs.jmedchem.9b00188 | Zinc finger protein GLI1/GLI2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 17494766 | 10.1073/pnas.0609699104 | MEF | 1 |
| 17494766 | 10.1073/pnas.0609699104 | Zinc finger protein GLI2 | 1 |
Data from ChEMBL 36 via Core Engine