Compound Detail
CHEMBL99801
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Basic Information
| ChEMBL ID | CHEMBL99801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZYRGJKHEGXOCR-OWOJBTEDSA-N |
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
244.2
MW (Da)
2.68
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.4 | 5.31 | 4000.0 | 2 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.1 | 5.05 | 8000.0 | 2 |
| OVCAR-3 CHEMBL614213 | IC50 | 4.3 | 4.185 | 50000.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 4000.0 | nM | 5.4 | Anticancer activity against human A2780 cells assessed as cell growth inhibition... | 32485531 |
| A2780 | IC50 | = | 6000.0 | nM | 5.22 | Anticancer activity against human A2780 cells assessed as cell growth inhibition... | 32485531 |
| SK-OV-3 | IC50 | = | 8000.0 | nM | 5.1 | Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti... | 32485531 |
| SK-OV-3 | IC50 | = | 10000.0 | nM | 5.0 | Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti... | 32485531 |
| OVCAR-3 | IC50 | = | 50000.0 | nM | 4.3 | Anticancer activity against human OVCAR-3 cells assessed as cell growth inhibiti... | 32485531 |
| Tyrosine-protein kinase Lck | IC50 | = | 74000.0 | nM | 4.13 | Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angio... | 8411012 |
| OVCAR-3 | IC50 | = | 85000.0 | nM | 4.07 | Anticancer activity against human OVCAR-3 cells assessed as cell growth inhibiti... | 32485531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32485531 | 10.1016/j.ejmech.2020.112356 | Unchecked | 4 |
| - | 10.1007/s00044-009-9236-2 | No relevant target | 2 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | A2780 | 2 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | OVCAR-3 | 2 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | SK-OV-3 | 2 |
| 8411012 | 10.1021/jm00072a015 | Tyrosine-protein kinase Lck | 1 |
| - | 10.1007/s00044-009-9236-2 | NON-PROTEIN TARGET | 1 |
| 27426305 | 10.1016/j.bmcl.2016.07.018 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine