Compound Detail
CHEMBL80375
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Basic Information
| ChEMBL ID | CHEMBL80375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTJUPDBQIRUHNR-JLLWLGSASA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
-0.40
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 5.42 | 5.42 | 3760.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.1 | 5.1 | 8010.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.75 | 4.75 | 17940.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.55 | 4.545 | 28160.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.12 | 4.12 | 76480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | IC50 | = | 3760.0 | nM | 5.42 | Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escheric... | 26010585 |
| MDA-MB-231 | IC50 | = | 8010.0 | nM | 5.1 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... | 26010585 |
| HCT-116 | IC50 | = | 17940.0 | nM | 4.75 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell prolifera... | 26010585 |
| NON-PROTEIN TARGET | IC50 | = | 28160.0 | nM | 4.55 | Cytotoxicity against human SNU638 cells assessed as inhibition of cell prolifera... | 26010585 |
| NON-PROTEIN TARGET | IC50 | = | 28890.0 | nM | 4.54 | Cytotoxicity against human SKHEP1 cells assessed as inhibition of cell prolifera... | 26010585 |
| A549 | IC50 | = | 76480.0 | nM | 4.12 | Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... | 26010585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691433 | 10.1021/jm950853f | Vero | 3 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | NON-PROTEIN TARGET | 2 |
| 26010585 | 10.1021/acs.jmedchem.5b00553 | Adenosylhomocysteinase | 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 |
Data from ChEMBL 36 via Core Engine