Compound Detail
CHEMBL4776318
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Basic Information
| ChEMBL ID | CHEMBL4776318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTUPVQZBWHYEFB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
398.9
MW (Da)
3.66
ALogP
7
HBA
3
HBD
93.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.28 | nM | 9.55 | Inhibition of tracer 236 binding to recombinant human GST-tagged full length FAK... | 32784087 |
| MDA-MB-231 | IC50 | = | 330.0 | nM | 6.48 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 32784087 |
| 786-0 | IC50 | = | 860.0 | nM | 6.07 | Antiproliferative activity against human 786-O cells assessed as reduction in ce... | 32784087 |
| DU-145 | IC50 | = | 1070.0 | nM | 5.97 | Antiproliferative activity against human DU-145 cells assessed as reduction in c... | 32784087 |
| NCI-H1975 | IC50 | = | 1810.0 | nM | 5.74 | Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... | 32784087 |
| BXPC-3 | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human BXPC-3 cells assessed as reduction in c... | 32784087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32784087 | 10.1016/j.bmcl.2020.127459 | 786-0 | 1 |
| 32784087 | 10.1016/j.bmcl.2020.127459 | DU-145 | 1 |
| 32784087 | 10.1016/j.bmcl.2020.127459 | NCI-H1975 | 1 |
| 32784087 | 10.1016/j.bmcl.2020.127459 | BXPC-3 | 1 |
| 32784087 | 10.1016/j.bmcl.2020.127459 | MDA-MB-231 | 1 |
| 32784087 | 10.1016/j.bmcl.2020.127459 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine