Compound Detail
CHEMBL4175942
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Basic Information
| ChEMBL ID | CHEMBL4175942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUEAWGZGNIDGNE-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
4.04
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| M14 CHEMBL614317 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| RPMI-7951 CHEMBL612447 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.12 | 7.605 | 7.6 | 2 |
| PC-3 CHEMBL390 | IC50 | 7.82 | 7.82 | 15.2 | 1 |
| DU-145 CHEMBL613508 | IC50 | 7.38 | 7.38 | 42.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.7 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.42 | hr | Mus musculus |
| T1/2 | 3.57 | hr | Rattus norvegicus |
| T1/2 | 2.69 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 1.1 | nM | 8.96 | Cytotoxicity in human A375 cells assessed as reduction in cell viability incubat... | 30122035 |
| M14 | IC50 | = | 1.2 | nM | 8.92 | Cytotoxicity in human M14 cells assessed as reduction in cell viability incubate... | 30122035 |
| RPMI-7951 | IC50 | = | 3.3 | nM | 8.48 | Cytotoxicity in human RPMI7951 cells assessed as reduction in cell viability inc... | 30122035 |
| Unchecked | IC50 | = | 7.6 | nM | 8.12 | Cytotoxicity in human PC3-TxR cells assessed as reduction in cell viability incu... | 30122035 |
| PC-3 | IC50 | = | 15.2 | nM | 7.82 | Cytotoxicity in human PC3 cells assessed as reduction in cell viability incubate... | 30122035 |
| DU-145 | IC50 | = | 42.2 | nM | 7.38 | Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba... | 30122035 |
| Unchecked | IC50 | = | 81.5 | nM | 7.09 | Cytotoxicity in human DU145-TxR cells assessed as reduction in cell viability in... | 30122035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122035 | 10.1021/acs.jmedchem.8b00827 | A-375 | 7 |
| 30122035 | 10.1021/acs.jmedchem.8b00827 | ADMET | 6 |
| 30122035 | 10.1021/acs.jmedchem.8b00827 | Unchecked | 5 |
| 30122035 | 10.1021/acs.jmedchem.8b00827 | Mus musculus | 2 |
| 30122035 | 10.1021/acs.jmedchem.8b00827 | M14 | 1 |
| 30122035 | 10.1021/acs.jmedchem.8b00827 | RPMI-7951 | 1 |
| 30122035 | 10.1021/acs.jmedchem.8b00827 | PC-3 | 1 |
| 30122035 | 10.1021/acs.jmedchem.8b00827 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine