Compound Detail

CHEMBL5415437

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CCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5415437
Phase	Preclinical
Structure Type	MOL
InChI Key	XICYELSLHZDWMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.6

MW (Da)

6.01

ALogP

HBA

HBD

96.5

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
2-acylglycerol O-acyltransferase 2 CHEMBL2439944	IC50	8.7	8.7	2.0	1
2-acylglycerol O-acyltransferase 2 CHEMBL3603729	IC50	8.52	8.52	3.0	1

Parameter	Value	Units	Species
T1/2	1.35	hr	Homo sapiens
T1/2	2.0	hr	Canis lupus familiaris
T1/2	1.267	hr	Rattus norvegicus
T1/2	0.5167	hr	Mus musculus
T1/2	0.4333	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
2-acylglycerol O-acyltransferase 2	IC50	=	2.0	nM	8.7	Inhibition of human MGAT2 by LC-MS analysis	37295614
2-acylglycerol O-acyltransferase 2	IC50	=	3.0	nM	8.52	Inhibition of mouse 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