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Compound Detail

CHEMBL4063337

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Cl.NCc1ccnc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063337
Phase Preclinical
Structure Type MOL
InChI Key BKRZYDXKJLEFCP-CTHHTMFSSA-N
Parent Compound CHEMBL4116152
Active Moiety CHEMBL4116152
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.49
ALogP
5
HBA
2
HBD
88.7
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19ClFN3O3
MW 367.81
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.17

Activity Summary

IC50 13 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.13 6.7467 74.0 3
Lysyl oxidase homolog 2
CHEMBL4105831
 IC50 7.0 7.0 100.0 1
Lysyl oxidase homolog 2
CHEMBL4105908
 IC50 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 IC50 6.8 6.8 160.0 1
Lysyl oxidase homolog 3
CHEMBL4105989
 IC50 5.93 5.93 1170.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.77 5.77 1700.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.75 5.75 1800.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.62 5.62 2400.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.92 4.92 12000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.52 4.52 30000.0 1
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 74.0 nM 7.13 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 recombinant mouse LOXL2 expressed in mouse whole blood assessed as... 28471663
Lysyl oxidase homolog 2 IC50 = 110.0 nM 6.96 Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p... 28471663
Lysyl oxidase homolog 2 IC50 = 120.0 nM 6.92 Inhibition of rat LOXL2 expressed in CHO cells assessed as reduction of H2O2 pro... 28471663
Unchecked IC50 = 160.0 nM 6.8 Inhibition of dog LOXL2 expressed in CHO cells assessed as reduction of H2O2 pro... 28471663
Lysyl oxidase homolog 2 IC50 = 710.0 nM 6.15 Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as... 28471663
Lysyl oxidase homolog 3 IC50 = 1170.0 nM 5.93 Inhibition of recombinant human LOXL3 assessed as reduction of H2O2 production f... 28471663
Cytochrome P450 2C9 IC50 = 1700.0 nM 5.77 Inhibition of CYP2C9 human liver microsomes after 10 mins by LC-MS/MS analysis 28471663
Cytochrome P450 1A2 IC50 = 1800.0 nM 5.75 Inhibition of CYP1A2 in human liver microsomes after 10 mins by LC-MS/MS analysi... 28471663
Cytochrome P450 2C19 IC50 = 2400.0 nM 5.62 Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC-MS/MS analys... 28471663
Cytochrome P450 2D6 IC50 = 12000.0 nM 4.92 Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC-MS/MS analysi... 28471663
Cytochrome P450 3A4 IC50 = 30000.0 nM 4.52 Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC-MS/MS analysi... 28471663
Protein-lysine 6-oxidase IC50 = 45000.0 nM 4.35 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 Unchecked 2
28471663 10.1021/acs.jmedchem.7b00345 Protein-lysine 6-oxidase 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
28471663 10.1021/acs.jmedchem.7b00345 Cytochrome P450 1A2 1
28471663 10.1021/acs.jmedchem.7b00345 Cytochrome P450 2C9 1
28471663 10.1021/acs.jmedchem.7b00345 Cytochrome P450 2C19 1
28471663 10.1021/acs.jmedchem.7b00345 Cytochrome P450 2D6 1
28471663 10.1021/acs.jmedchem.7b00345 Cytochrome P450 3A4 1
28471663 10.1021/acs.jmedchem.7b00345 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28471663 10.1021/acs.jmedchem.7b00345 Salmonella typhimurium 1
28471663 10.1021/acs.jmedchem.7b00345 Liver 1

Data from ChEMBL 36 via Core Engine