Compound Detail
CHEMBL4068580
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4068580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATVYUGGFTFHRQN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117202 |
| Active Moiety | CHEMBL4117202 |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
5.50
ALogP
5
HBA
2
HBD
77.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 7.47 | 6.49 | 34.0 | 3 |
| Protein-lysine 6-oxidase CHEMBL2249 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | - | - | Mus musculus |
| Cmax | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 34.0 | nM | 7.47 | 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 | = | 9900.0 | nM | 5.0 | Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as... | 28471663 |
| Protein-lysine 6-oxidase | IC50 | = | 11000.0 | nM | 4.96 | 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 | 3 |
| 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 | Plasma | 1 |
| 28471663 | 10.1021/acs.jmedchem.7b00345 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine