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Compound Detail

CHEMBL4068784

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NCc1ccnc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068784
Phase Preclinical
Structure Type MOL
InChI Key GGHCWJWUOSNCSK-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

142.6
MW (Da)
1.19
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H7ClN2
MW 142.59
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.9 6.4867 126.0 3
Lysyl oxidase homolog 2
CHEMBL4105908
 IC50 6.87 6.87 136.0 1
Lysyl oxidase homolog 3
CHEMBL4105989
 IC50 6.67 6.67 214.0 1
Lysyl oxidase homolog 2
CHEMBL4105831
 IC50 6.64 6.64 227.0 1
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.23 5.23 5910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 126.0 nM 6.9 Inhibition of full length recombinant human LOXL2 expressed in CHO cells assesse... 28435530
Lysyl oxidase homolog 2 IC50 = 136.0 nM 6.87 Inhibition of full length recombinant rat LOXL2 expressed in CHO cells assessed ... 28435530
Lysyl oxidase homolog 2 IC50 = 190.0 nM 6.72 Inhibition of full length recombinant human LOXL2 expressed in CHO cells assesse... 28435530
Lysyl oxidase homolog 3 IC50 = 214.0 nM 6.67 Inhibition of recombinant human C-terminal His10-tagged LOXL3 (1 to 753 residues... 28435530
Lysyl oxidase homolog 2 IC50 = 227.0 nM 6.64 Inhibition of full length recombinant mouse LOXL2 expressed in CHO cells assesse... 28435530
Lysyl oxidase homolog 2 IC50 = 1450.0 nM 5.84 Inhibition of full length recombinant human LOXL2 expressed in CHO cells spiked ... 28435530
Protein-lysine 6-oxidase IC50 = 5910.0 nM 5.23 Inhibition of full length recombinant human LOX expressed in HEK cells assessed ... 28435530

Literature References

PubMed DOI Target Context # Activities
28435530 10.1021/acsmedchemlett.7b00014 Lysyl oxidase homolog 2 8
28471663 10.1021/acs.jmedchem.7b00345 Lysyl oxidase homolog 2 2
28435530 10.1021/acsmedchemlett.7b00014 Cytochrome P450 3A4 1
28435530 10.1021/acsmedchemlett.7b00014 Amine oxidase [copper-containing] 3 1
28435530 10.1021/acsmedchemlett.7b00014 Amine oxidase [flavin-containing] B 1
28435530 10.1021/acsmedchemlett.7b00014 Amine oxidase [flavin-containing] A 1
28435530 10.1021/acsmedchemlett.7b00014 Lysyl oxidase homolog 3 1
28435530 10.1021/acsmedchemlett.7b00014 Protein-lysine 6-oxidase 1
28435530 10.1021/acsmedchemlett.7b00014 Cytochrome P450 2C9 1
28435530 10.1021/acsmedchemlett.7b00014 Cytochrome P450 2D6 1
28435530 10.1021/acsmedchemlett.7b00014 Unchecked 1

Data from ChEMBL 36 via Core Engine