Compound Detail
CHEMBL3198149
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CCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3198149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMAIGDCWBPPJBV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1716889 |
| Active Moiety | CHEMBL1716889 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
427.6
MW (Da)
6.40
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL1293264 | IC50 | 4.11 | 4.11 | 77500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | IC50 | = | 77500.0 | nM | 4.11 | PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzym... | - |
Data from ChEMBL 36 via Core Engine