Compound Detail

CHEMBL5427661

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CCn1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5427661
Phase	Preclinical
Structure Type	MOL
InChI Key	UPALDOIXHWPFNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.5

MW (Da)

4.61

ALogP

HBA

HBD

114.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
2-acylglycerol O-acyltransferase 2 CHEMBL3603729	IC50	7.57	7.57	27.0	1
2-acylglycerol O-acyltransferase 2 CHEMBL2439944	IC50	6.83	6.83	148.0	1

Parameter	Value	Units	Species
t1/2	-	-	Homo sapiens
t1/2	-	-	Canis lupus familiaris
t1/2	-	-	Rattus norvegicus
t1/2	-	-	Mus musculus
t1/2	-	-	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
2-acylglycerol O-acyltransferase 2	IC50	=	27.0	nM	7.57	Inhibition of mouse MGAT2 by LC-MS analysis	37295614
2-acylglycerol O-acyltransferase 2	IC50	=	148.0	nM	6.83	Inhibition of human MGAT2 by LC-MS analysis	37295614

PubMed	DOI	Target Context	# Activities
37295614	10.1016/j.bmcl.2023.129362	ADMET	5
37295614	10.1016/j.bmcl.2023.129362	2-acylglycerol O-acyltransferase 2	2
37295614	10.1016/j.bmcl.2023.129362	Cytochrome P450 3A4	1
37295614	10.1016/j.bmcl.2023.129362	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine