Compound Detail

CHEMBL119841

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c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL119841
Phase	Preclinical
Structure Type	MOL
InChI Key	AELMNLIYFALJIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

4.30

ALogP

HBA

HBD

50.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.35	6.35	450.0	1
Thromboxane-A synthase CHEMBL1835	IC50	5.24	5.24	5800.0	1
Lysosomal acid glucosylceramidase CHEMBL2179	IC50	5.24	5.21	5770.0	3
Phosphodiesterase 4 CHEMBL2094267	IC50	5.05	5.05	9000.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL4650	IC50	4.72	4.72	19000.0	1
Phosphodiesterase 1 CHEMBL2097166	IC50	4.68	4.68	21000.0	1
Cyclooxygenase CHEMBL2094253	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	450.0	nM	6.35	Inhibitory activity against phosphodiesterase 5 from human platelets	7658441
Thromboxane-A synthase	IC50	=	5800.0	nM	5.24	In vitro inhibition of Thromboxane A2 synthase in human platelet	7658441
Lysosomal acid glucosylceramidase	IC50	=	5770.0	nM	5.24	Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (u...	27598312
Lysosomal acid glucosylceramidase	IC50	=	5770.0	nM	5.24	High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enz...	-
Lysosomal acid glucosylceramidase	IC50	=	7080.0	nM	5.15	High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enz...	-
Phosphodiesterase 4	IC50	=	9000.0	nM	5.05	Inhibition of rat kidney Phosphodiesterase 4	7658441
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	19000.0	nM	4.72	Inhibition of rat brain Phosphodiesterase 2	7658441
Phosphodiesterase 1	IC50	=	21000.0	nM	4.68	Inhibition of bovine aorta Phosphodiesterase 1	7658441
Cyclooxygenase	IC50	=	50000.0	nM	4.3	Inhibitory activity against Prostaglandin G/H synthase	7658441

PubMed	DOI	Target Context	# Activities
7658441	10.1021/jm00018a014	Rattus norvegicus	2
7658441	10.1021/jm00018a014	cGMP-specific 3',5'-cyclic phosphodiesterase	1
7658441	10.1021/jm00018a014	Phosphodiesterase 1	1
7658441	10.1021/jm00018a014	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
7658441	10.1021/jm00018a014	Phosphodiesterase 3	1
7658441	10.1021/jm00018a014	Phosphodiesterase 4	1
7658441	10.1021/jm00018a014	Thromboxane-A synthase	1
7658441	10.1021/jm00018a014	Cyclooxygenase	1
27598312	10.1021/acs.jmedchem.6b00930	Lysosomal acid glucosylceramidase	1

Data from ChEMBL 36 via Core Engine