Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4089707

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
NCc1cc(Oc2cccc(Oc3ccccc3)c2)nc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089707
Phase Preclinical
Structure Type MOL
InChI Key TYKKVMXTDTXEFH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
5.14
ALogP
4
HBA
1
HBD
57.4
PSA (Ų)
0.68
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F3N2O2
MW 360.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.96

Activity Summary

IC50 4 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.17 6.1267 67.0 3
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 4.03 4.03 93000.0 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 = 67.0 nM 7.17 Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p... 28471663
Lysyl oxidase homolog 2 IC50 = 270.0 nM 6.57 Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p... 28471663
Lysyl oxidase homolog 2 IC50 = 23000.0 nM 4.64 Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as... 28471663
Protein-lysine 6-oxidase IC50 = 93000.0 nM 4.03 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

Data from ChEMBL 36 via Core Engine