Compound Detail
CHEMBL3623799
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Basic Information
| ChEMBL ID | CHEMBL3623799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOSXZPASGIYTBL-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.07
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CAKI-1 CHEMBL614067 | IC50 | 7.42 | 7.42 | 37.7 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.31 | 7.24 | 49.2 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.28 | 7.28 | 52.4 | 1 |
| A549 CHEMBL392 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.23 | 7.23 | 59.2 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.11 | 7.11 | 77.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CAKI-1 | IC50 | = | 37.73 | nM | 7.42 | Cytotoxicity against human Caki1 cells assessed as growth inhibition after 72 hr... | 26393416 |
| NON-PROTEIN TARGET | IC50 | = | 49.23 | nM | 7.31 | Cytotoxicity against human SKHEP1 cells assessed as growth inhibition after 72 h... | 26393416 |
| MDA-MB-231 | IC50 | = | 52.36 | nM | 7.28 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 26393416 |
| A549 | IC50 | = | 56.03 | nM | 7.25 | Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... | 26393416 |
| HCT-116 | IC50 | = | 59.25 | nM | 7.23 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 26393416 |
| NON-PROTEIN TARGET | IC50 | = | 68.32 | nM | 7.17 | Cytotoxicity against human SNU638 cells assessed as growth inhibition after 72 h... | 26393416 |
| PC-3 | IC50 | = | 77.18 | nM | 7.11 | Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... | 26393416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26393416 | 10.1021/acs.jmedchem.5b00764 | NON-PROTEIN TARGET | 2 |
| 26393416 | 10.1021/acs.jmedchem.5b00764 | MDA-MB-231 | 1 |
| 26393416 | 10.1021/acs.jmedchem.5b00764 | PC-3 | 1 |
| 26393416 | 10.1021/acs.jmedchem.5b00764 | CAKI-1 | 1 |
| 26393416 | 10.1021/acs.jmedchem.5b00764 | HCT-116 | 1 |
| 26393416 | 10.1021/acs.jmedchem.5b00764 | A549 | 1 |
Data from ChEMBL 36 via Core Engine