Compound Detail
CHEMBL3580896
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Basic Information
| ChEMBL ID | CHEMBL3580896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQYLAQUCIFJPEH-BBBLOLIVSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
-0.49
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.03
EC50 1 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.02 | 5.94 | 960.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Picornaviridae CHEMBL613008 | EC50 | 5.63 | 5.63 | 2340.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.77 | 4.77 | 16840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell prolifera... | 26010585 |
| MDA-MB-231 | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... | 26010585 |
| NON-PROTEIN TARGET | IC50 | = | 960.0 | nM | 6.02 | Cytotoxicity against human SNU638 cells assessed as inhibition of cell prolifera... | 26010585 |
| PC-3 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 26010585 |
| NON-PROTEIN TARGET | IC50 | = | 1390.0 | nM | 5.86 | Cytotoxicity against human SKHEP1 cells assessed as inhibition of cell prolifera... | 26010585 |
| Picornaviridae | EC50 | = | 2340.0 | nM | 5.63 | Antiviral activity against picornavirus infected in CB1 cells assessed as inhibi... | 26010585 |
| A549 | IC50 | = | 16840.0 | nM | 4.77 | Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... | 26010585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26010585 | 10.1021/acs.jmedchem.5b00553 | NON-PROTEIN TARGET | 2 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | Adenosylhomocysteinase | 1 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | Picornaviridae | 1 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | A549 | 1 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | HCT-116 | 1 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | MDA-MB-231 | 1 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | PC-3 | 1 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine