Compound Detail

CHEMBL5188193

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C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(Cl)ccc2S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5188193
Phase	Preclinical
Structure Type	MOL
InChI Key	SRJLAWQOOBJGLP-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.8

MW (Da)

2.12

ALogP

HBA

HBD

75.0

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 7.02

IC50 1 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D-amino-acid oxidase CHEMBL5485	IC50	8.05	8.05	9.0	1
D-amino-acid oxidase CHEMBL5485	EC50	7.02	7.02	95.0	1
D-amino-acid oxidase CHEMBL2331068	EC50	7.0	7.0	100.0	1

Parameter	Value	Units	Species
CL	0.011	mL.min-1.kg-1	Mus musculus
F	30.0	%	Mus musculus
Fu	0.078	-	Mus musculus
Fu	0.022	-	Mus musculus
T1/2	1.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D-amino-acid oxidase	IC50	=	9.0	nM	8.05	Inhibition of recombinant full length human DAO preincubated with compound for 2...	35482677
D-amino-acid oxidase	EC50	=	95.0	nM	7.02	Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30...	35482677
D-amino-acid oxidase	EC50	=	100.0	nM	7.0	Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for ...	35482677

PubMed	DOI	Target Context	# Activities
35482677	10.1021/acs.jmedchem.2c00118	ADMET	16
35482677	10.1021/acs.jmedchem.2c00118	D-amino-acid oxidase	3
35482677	10.1021/acs.jmedchem.2c00118	No relevant target	1

Data from ChEMBL 36 via Core Engine