Compound Detail

CHEMBL5078078

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CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5078078
Phase	Preclinical
Structure Type	MOL
InChI Key	OAZAPIKYVGRNCO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.4

MW (Da)

5.22

ALogP

HBA

HBD

62.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 7 meas. best 7.51

EC50 3 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ceramide glucosyltransferase CHEMBL2063	EC50	8.12	8.12	7.6	2
Ceramide glucosyltransferase CHEMBL2063	IC50	7.51	7.51	31.0	2
Ceramide glucosyltransferase CHEMBL6013	IC50	7.29	7.29	51.0	2
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.51	6.51	310.0	2
5-hydroxytryptamine receptor 1B CHEMBL1898	EC50	5.55	5.55	2800.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	5.19	5.19	6500.0	1

Parameter	Value	Units	Species
AUC	10736.0	ng.hr.mL-1	Mus musculus
CL	5.233	mL.min-1.kg-1	Mus musculus
Cmax	2560.65	nM	Mus musculus
F	67.0	%	Mus musculus
Fu	0.18	-	Mus musculus
Fu	0.027	-	Mus musculus
MRT	3.44	hr	Mus musculus
MRT	7.14	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ceramide glucosyltransferase	EC50	=	7.6	nM	8.12	Inhibition of GCS in GBA mutant human fibroblasts assessed as reduction in gluco...	35188773
Ceramide glucosyltransferase	EC50	=	7.6	nM	8.12	Cellular GlcCer reduction	-
Ceramide glucosyltransferase	IC50	=	31.0	nM	7.51	Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated...	35188773
Ceramide glucosyltransferase	IC50	=	31.0	nM	7.51	Human GCS enzymatic assay	-
Ceramide glucosyltransferase	IC50	=	51.0	nM	7.29	Inhibition of mouse GCS using C8-ceramide and UDP-glucose as substrate incubated...	35188773
Ceramide glucosyltransferase	IC50	=	51.0	nM	7.29	Mouse GCS enzymatic assay	-
Sodium-dependent serotonin transporter	IC50	=	310.0	nM	6.51	Inhibition of human SERT	35188773
Sodium-dependent serotonin transporter	IC50	=	310.0	nM	6.51	Safety47 Scan (DiscoverX - Eurofins)	-
5-hydroxytryptamine receptor 1B	EC50	=	2800.0	nM	5.55	Safety47 Scan (DiscoverX - Eurofins)	-
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	6500.0	nM	5.19	Safety47 Scan (DiscoverX - Eurofins)	-

PubMed	DOI	Target Context	# Activities
35188773	10.1021/acs.jmedchem.1c02078	ADMET	16
-	10.6019/CHEMBL5303768	Ceramide glucosyltransferase	3
35188773	10.1021/acs.jmedchem.1c02078	Ceramide glucosyltransferase	3
-	10.6019/CHEMBL5303768	D(2) dopamine receptor	2
-	10.6019/CHEMBL5303768	Vasopressin V1a receptor	2
-	10.6019/CHEMBL5303768	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL5303768	Beta-1 adrenergic receptor	2
-	10.6019/CHEMBL5303768	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL5303768	Alpha-1A adrenergic receptor	2
-	10.6019/CHEMBL5303768	Adenosine receptor A2a	2
-	10.6019/CHEMBL5303768	Cholecystokinin receptor type A	2
-	10.6019/CHEMBL5303768	Cannabinoid receptor 2	2
35188773	10.1021/acs.jmedchem.1c02078	Unchecked	2
-	10.6019/CHEMBL5303768	Muscarinic acetylcholine receptor M1	2
-	10.6019/CHEMBL5303768	Muscarinic acetylcholine receptor M3	2
-	10.6019/CHEMBL5303768	Cannabinoid receptor 1	2
-	10.6019/CHEMBL5303768	Muscarinic acetylcholine receptor M2	2
-	10.6019/CHEMBL5303768	D(1A) dopamine receptor	2
35188773	10.1021/acs.jmedchem.1c02078	Voltage-gated inwardly rectifying potassium channel KCNH2	2
35188773	10.1021/acs.jmedchem.1c02078	No relevant target	2

Data from ChEMBL 36 via Core Engine