Compound Detail
CHEMBL1545515
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Basic Information
| ChEMBL ID | CHEMBL1545515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCOOYPQZOTUDRJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
2.59
ALogP
4
HBA
1
HBD
67.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
EC50 1 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.65 | 5.65 | 2222.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 35439009 |
| PANC-1 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... | 35439009 |
| Unchecked | EC50 | = | 2222.0 | nM | 5.65 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| BXPC-3 | IC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... | 35439009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35439009 | 10.1021/acs.jmedchem.1c02207 | MIA PaCa-2 | 1 |
| 35439009 | 10.1021/acs.jmedchem.1c02207 | PANC-1 | 1 |
| 35439009 | 10.1021/acs.jmedchem.1c02207 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine