Compound Detail

CHEMBL1618272

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N#CCCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1618272
Phase	Preclinical
Structure Type	MOL
InChI Key	AGSPXMVUFBBBMO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

70.1

MW (Da)

-0.14

ALogP

HBA

HBD

49.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C3H6N2
MW	70.09
Aromatic Rings	0
Heavy Atoms	5
NP-Likeness	-0.62

Activity Summary

IC50 21 meas. best 7.18

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	7.18	6.6208	66.0	13
Lysyl oxidase homolog 2 CHEMBL4105908	IC50	6.9	6.9	127.0	1
Lysyl oxidase homolog 2 CHEMBL4105831	IC50	6.89	6.89	128.0	1
Lysyl oxidase homolog 3 CHEMBL4105989	IC50	6.77	6.64	170.0	2
Protein-lysine 6-oxidase CHEMBL2249	IC50	6.26	6.26	550.0	2
Protein-lysine 6-oxidase CHEMBL4523217	IC50	5.7	5.7	1995.3	1
Unchecked CHEMBL612545	IC50	5.5	5.5	3140.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	66.0	nM	7.18	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	66.0	nM	7.18	Inhibition of full length recombinant human LOXL2 expressed in CHO cells assesse...	28435530
Lysyl oxidase homolog 2	IC50	=	73.0	nM	7.14	Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using di...	30098867
Lysyl oxidase homolog 2	IC50	=	83.0	nM	7.08	Inhibition of full length recombinant human LOXL2 expressed in CHO cells assesse...	28435530
Lysyl oxidase homolog 2	IC50	=	83.0	nM	7.08	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	127.0	nM	6.9	Inhibition of full length recombinant rat LOXL2 expressed in CHO cells assessed ...	28435530
Lysyl oxidase homolog 2	IC50	=	128.0	nM	6.89	Inhibition of full length recombinant mouse LOXL2 expressed in CHO cells assesse...	28435530
Lysyl oxidase homolog 3	IC50	=	170.0	nM	6.77	Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentan...	30098867
Lysyl oxidase homolog 2	IC50	=	240.0	nM	6.62	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	243.0	nM	6.61	Inhibition of full length recombinant human LOXL2 expressed in CHO cells assesse...	28435530
Lysyl oxidase homolog 3	IC50	=	310.0	nM	6.51	Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) ...	31430136
Lysyl oxidase homolog 2	IC50	=	372.0	nM	6.43	Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr...	31430136
Lysyl oxidase homolog 2	IC50	=	396.0	nM	6.4	Inhibition of full length recombinant human LOXL2 expressed in CHO cells spiked ...	28435530
Lysyl oxidase homolog 2	IC50	=	400.0	nM	6.4	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	28471663
Lysyl oxidase homolog 2	IC50	=	398.11	nM	6.4	Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) exp...	31580073
Protein-lysine 6-oxidase	IC50	=	550.0	nM	6.26	Inhibition of full length recombinant human LOX expressed in HEK cells assessed ...	28435530
Protein-lysine 6-oxidase	IC50	=	550.0	nM	6.26	Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 pro...	28471663
Lysyl oxidase homolog 2	IC50	=	665.0	nM	6.18	Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr...	31430136
Protein-lysine 6-oxidase	IC50	=	1995.26	nM	5.7	Inhibition of LOX in bovine aorta using putrescine as substrate preincubated wit...	31580073
Unchecked	IC50	=	3140.0	nM	5.5	Inhibition of pig skin-derived LOX using cadaverine hydrochloride as substrate p...	31430136

Literature References

PubMed	DOI	Target Context	# Activities
28435530	10.1021/acsmedchemlett.7b00014	Lysyl oxidase homolog 2	9
28471663	10.1021/acs.jmedchem.7b00345	Lysyl oxidase homolog 2	7
31430136	10.1021/acs.jmedchem.9b01112	Lysyl oxidase homolog 2	5
31580073	10.1021/acs.jmedchem.9b01283	Mus musculus	4
31580073	10.1021/acs.jmedchem.9b01283	Lysyl oxidase homolog 2	3
30098867	10.1016/j.bmcl.2018.07.001	Protein-lysine 6-oxidase	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 2	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 3	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 4	2
28435530	10.1021/acsmedchemlett.7b00014	Protein-lysine 6-oxidase	1
28435530	10.1021/acsmedchemlett.7b00014	Unchecked	1
28471663	10.1021/acs.jmedchem.7b00345	Protein-lysine 6-oxidase	1
31580073	10.1021/acs.jmedchem.9b01283	Protein-lysine 6-oxidase	1
31430136	10.1021/acs.jmedchem.9b01112	Unchecked	1
31430136	10.1021/acs.jmedchem.9b01112	Lysyl oxidase homolog 3	1

Data from ChEMBL 36 via Core Engine