Compound Detail

CHEMBL2093956

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Cc1ccc([C@@]2(F)C[C@H]2N)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2093956
Phase	Preclinical
Structure Type	MOL
InChI Key	KFLOXQOCAOOZJG-UXQCFNEQSA-N
Parent Compound	CHEMBL450413
Active Moiety	CHEMBL450413

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

165.2

MW (Da)

1.89

ALogP

HBA

HBD

26.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.41	6.41	390.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.17	5.17	6700.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.17	5.17	6700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	390.0	nM	6.41	Inhibitory concentration against tyramine oxidase of Arthrobacter spp.; Competit...	15537343
Amine oxidase [flavin-containing] A	IC50	=	6700.0	nM	5.17	Inhibitory concentration for human liver monoamine oxidase A	15537343
Amine oxidase [flavin-containing] B	IC50	=	6700.0	nM	5.17	Inhibitory concentration for human liver monoamine oxidase B	15537343

PubMed	DOI	Target Context	# Activities
15537343	10.1021/jm049957t	No relevant target	1
15537343	10.1021/jm049957t	Unchecked	1
15537343	10.1021/jm049957t	Amine oxidase [flavin-containing] A	1
15537343	10.1021/jm049957t	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine