Compound Detail
CHEMBL4079398
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Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4079398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCLUQDIEECAJLM-DTPOWOMPSA-N |
| Parent Compound | CHEMBL4116649 |
| Active Moiety | CHEMBL4116649 |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
399.3
MW (Da)
2.51
ALogP
5
HBA
2
HBD
88.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 7.11 | 6.7233 | 78.0 | 3 |
| Lysyl oxidase homolog 2 CHEMBL4105831 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Lysyl oxidase homolog 3 CHEMBL4105989 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| Protein-lysine 6-oxidase CHEMBL2249 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 21000.0 | nM | Mus musculus |
| Cmax | 3090.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p... | 28471663 |
| Lysyl oxidase homolog 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p... | 28471663 |
| Lysyl oxidase homolog 2 | IC50 | = | 860.0 | nM | 6.07 | Inhibition of recombinant mouse LOXL2 expressed in mouse whole blood assessed as... | 28471663 |
| Lysyl oxidase homolog 2 | IC50 | = | 870.0 | nM | 6.06 | Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as... | 28471663 |
| Lysyl oxidase homolog 3 | IC50 | = | 1380.0 | nM | 5.86 | Inhibition of recombinant human LOXL3 assessed as reduction of H2O2 production f... | 28471663 |
| Protein-lysine 6-oxidase | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 pro... | 28471663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Lysyl oxidase homolog 2 | 8 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Mus musculus | 4 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Plasma | 2 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Protein-lysine 6-oxidase | 1 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Lung | 1 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Lysyl oxidase homolog 3 | 1 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Amine oxidase [copper-containing] 3 | 1 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Diamine oxidase [copper-containing] | 1 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Amine oxidase [flavin-containing] A | 1 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine