Compound Detail

CHEMBL5197585

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CC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5197585
Phase	Preclinical
Structure Type	MOL
InChI Key	ATZAIHIRNHQQLS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.5

MW (Da)

5.07

ALogP

HBA

HBD

71.9

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ceramide glucosyltransferase CHEMBL6013	IC50	8.43	8.43	3.7	1
Ceramide glucosyltransferase CHEMBL2063	IC50	8.37	8.37	4.3	1

Parameter	Value	Units	Species
CL	16.0	mL.min-1.g-1	Homo sapiens
CL	32.0	mL.min-1.g-1	Mus musculus
Fu	0.21	-	Mus musculus
Fu	0.03	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ceramide glucosyltransferase	IC50	=	3.7	nM	8.43	Inhibition of mouse GCS using C8-ceramide and UDP-glucose as substrate incubated...	36341811
Ceramide glucosyltransferase	IC50	=	4.3	nM	8.37	Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated...	36341811

PubMed	DOI	Target Context	# Activities
36341811	10.1016/j.bmcl.2022.129039	ADMET	10
36341811	10.1016/j.bmcl.2022.129039	Ceramide glucosyltransferase	2
36341811	10.1016/j.bmcl.2022.129039	No relevant target	2
36341811	10.1016/j.bmcl.2022.129039	Unchecked	1

Data from ChEMBL 36 via Core Engine