Compound Detail
CHEMBL4548488
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NCc1ncc(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4548488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKVWWNJLLDICRZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596464 |
| Active Moiety | CHEMBL4596464 |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
0
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
2.80
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 154643.72 | ng.hr.mL-1 | Mus musculus |
| AUC | 39690.64 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 100000.0 | nM | Mus musculus |
| Cmax | 35000.0 | nM | Rattus norvegicus |
| F | 67.0 | % | Mus musculus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... | - |
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Inhibition of GFP-tagged mouse LOX expressed in in MDCK cysts by confocal imagin... | - |
Data from ChEMBL 36 via Core Engine