Compound Detail
CHEMBL1358406
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CCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1358406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOVJDERMOLTKBC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1616007 |
| Active Moiety | CHEMBL1616007 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
507.4
MW (Da)
4.30
ALogP
6
HBA
1
HBD
64.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.8
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL1293264 | IC50 | 6.1 | 6.1 | 791.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.8 | 5.8 | 1590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | IC50 | = | 791.0 | nM | 6.1 | PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzym... | - |
| Unchecked | EC50 | = | 1590.0 | nM | 5.8 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
Data from ChEMBL 36 via Core Engine