Compound Detail
CHEMBL1719036
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Basic Information
| ChEMBL ID | CHEMBL1719036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGXKLNSXPSGXJU-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
5.07
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.81
Ki 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.48 | 6.48 | 331.0 | 1 |
| YAP1-TEAD4 CHEMBL5465250 | IC50 | 6.05 | 5.5625 | 900.0 | 4 |
| YAP1-TEAD4 CHEMBL5465250 | Ki | 4.76 | 4.76 | 17300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 156.0 | nM | 6.81 | Cytotoxicity against human BJeLR cells expressing HRAS G12V mutant after 48 hrs ... | 22297109 |
| ADMET | IC50 | = | 331.0 | nM | 6.48 | Cytotoxicity against human BJeH-LT cells after 48 hrs by alamar blue assay | 22297109 |
| YAP1-TEAD4 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... | 37731696 |
| YAP1-TEAD4 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... | 37731696 |
| YAP1-TEAD4 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... | 37731696 |
| YAP1-TEAD4 | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... | 37731696 |
| YAP1-TEAD4 | Ki | = | 17300.0 | nM | 4.76 | Covalent inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) e... | 37731696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37731696 | 10.1039/d3md00264k | YAP1-TEAD4 | 14 |
| 37731696 | 10.1039/d3md00264k | Unchecked | 3 |
| 22297109 | 10.1016/j.bmcl.2011.09.047 | ADMET | 2 |
| 37731696 | 10.1039/d3md00264k | Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1 | 2 |
| 22297109 | 10.1016/j.bmcl.2011.09.047 | NON-PROTEIN TARGET | 1 |
| 37731696 | 10.1039/d3md00264k | TEAD2-YAP1 | 1 |
| 37731696 | 10.1039/d3md00264k | TEAD3-YAP1 | 1 |
Data from ChEMBL 36 via Core Engine