Compound Detail
CHEMBL3191079
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COc1cc(-c2nc3ccc(C)cn3c2NCc2ccccc2)ccc1-c1cccc(Cl)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3191079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OINZIDJNEXIUOA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1433793 |
| Active Moiety | CHEMBL1433793 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
454.0
MW (Da)
7.25
ALogP
4
HBA
1
HBD
38.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL1293264 | IC50 | 4.02 | 4.02 | 96000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | IC50 | = | 96000.0 | nM | 4.02 | PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzym... | - |
Data from ChEMBL 36 via Core Engine