Compound Detail

CHEMBL5397575

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CC(C)(CO)C(=O)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5397575
Phase	Preclinical
Structure Type	MOL
InChI Key	PQUFJZSOKGCGIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.9

MW (Da)

3.34

ALogP

HBA

HBD

79.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 5.07

IC50 1 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	IC50	6.68	6.68	210.0	1
Plasma CHEMBL613424	EC50	5.07	5.07	8500.0	1
Unchecked CHEMBL612545	EC50	4.37	4.37	43000.0	1

Parameter	Value	Units	Species
AUC	230.0	ng.hr.mL-1	Mus musculus
CL	19.0	mL.min-1.g-1	Mus musculus
T1/2	3.167	hr	Mus musculus
T1/2	1.3	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	IC50	=	210.0	nM	6.68	Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ...	36462436
Plasma	EC50	=	8500.0	nM	5.07	Anticoagulant activity in human platelet-poor plasma assessed as endogenous thro...	36462436
Unchecked	EC50	=	43000.0	nM	4.37	Inhibition of thrombin induced platelet activation in CD-1 mouse plasma incubate...	36462436

PubMed	DOI	Target Context	# Activities
36462436	10.1016/j.ejmech.2022.114855	ADMET	4
36462436	10.1016/j.ejmech.2022.114855	Unchecked	2
36462436	10.1016/j.ejmech.2022.114855	Prothrombin	1
36462436	10.1016/j.ejmech.2022.114855	Plasma	1

Data from ChEMBL 36 via Core Engine