Compound Detail
CHEMBL2001888
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CCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2001888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXGWSZVHRVLKAI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1706728 |
| Active Moiety | CHEMBL1706728 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
508.4
MW (Da)
3.70
ALogP
7
HBA
1
HBD
77.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL1293264 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 5.48 | 5.455 | 3300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | IC50 | = | 430.0 | nM | 6.37 | PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzym... | - |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 3300.0 | nM | 5.48 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... | - |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 3710.0 | nM | 5.43 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... | - |
Data from ChEMBL 36 via Core Engine