Compound Detail
CHEMBL4777980
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Basic Information
| ChEMBL ID | CHEMBL4777980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCYAGMMAFHPTQQ-NBVRZTHBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
2.72
ALogP
5
HBA
3
HBD
99.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.32 | 5.32 | 4810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of PAK1 (unknown origin) | 32738980 |
| MDA-MB-231 | IC50 | = | 4810.0 | nM | 5.32 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 32738980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738980 | 10.1016/j.bmcl.2020.127355 | MDA-MB-231 | 19 |
| 32738980 | 10.1016/j.bmcl.2020.127355 | Unchecked | 4 |
| 32738980 | 10.1016/j.bmcl.2020.127355 | Serine/threonine-protein kinase PAK 1 | 1 |
Data from ChEMBL 36 via Core Engine