Compound Detail

CHEMBL332898

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Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL332898
Phase	Preclinical
Structure Type	MOL
InChI Key	CEHQLKSLMFIHBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.8

MW (Da)

5.69

ALogP

HBA

HBD

37.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.3

Ki 2 meas. best 5.02

EC50 1 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.3	5.8925	500.0	4
Unchecked CHEMBL612545	EC50	6.3	6.3	500.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478	IC50	5.17	5.17	6700.0	1
Phosphodiesterase 1 CHEMBL2095150	Ki	5.02	5.02	9500.0	1
Phosphodiesterase 3 CHEMBL2094125	Ki	4.8	4.8	16000.0	1
Phosphodiesterase 4A CHEMBL3333	IC50	4.43	4.43	37200.0	1
Unchecked CHEMBL612545	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	500.0	nM	6.3	Inhibition of IL-1beta-induced PGE2 production in human HCA-7 cells after 72 hrs...	23237838
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	500.0	nM	6.3	Inhibition of phosphodiesterase 5A	8120866
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	600.0	nM	6.22	Inhibition of PDE5 (unknown origin) using 0.4 uM cGMP as substrate	31158744
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	1800.0	nM	5.75	Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from p...	8254606
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	5000.0	nM	5.3	Inhibitory activity against phosphodiesterase 5 from human platelets	7658441
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	6700.0	nM	5.17	Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated...	31158744
Phosphodiesterase 1	Ki	=	9500.0	nM	5.02	Binding affinity for [Ca(2+)]/calmodulin dependent phosphodiesterase PDE 1 of hu...	2985781
Phosphodiesterase 3	Ki	=	16000.0	nM	4.8	Binding affinity for low Km cAMP phosphodiesterase PDE III of human platelets	2985781
Phosphodiesterase 4A	IC50	=	37200.0	nM	4.43	Inhibition of cAMP specific phosphodiesterase from porcine coronary arteries	8254606
Unchecked	IC50	=	37000.0	nM	4.43	Inhibition of bovine aortic smooth muscle PDE4 at 10 uM using cAMP as substrate ...	31158744

PubMed	DOI	Target Context	# Activities
31158744	10.1016/j.ejmech.2019.05.026	Unchecked	7
31158744	10.1016/j.ejmech.2019.05.026	cGMP-specific 3',5'-cyclic phosphodiesterase	3
23237838	10.1016/j.bmcl.2012.11.030	Unchecked	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
31158744	10.1016/j.ejmech.2019.05.026	cGMP-dependent 3',5'-cyclic phosphodiesterase	2
8254606	10.1021/jm00076a003	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
8254606	10.1021/jm00076a003	Phosphodiesterase 3A	1
8254606	10.1021/jm00076a003	Phosphodiesterase 4A	1
23237838	10.1016/j.bmcl.2012.11.030	Prostaglandin G/H synthase 2	1
8120866	10.1021/jm00030a007	cGMP-specific 3',5'-cyclic phosphodiesterase	1
28049589	10.1016/j.bmcl.2016.12.056	Dual specificity protein kinase CLK1	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
8254606	10.1021/jm00076a003	Phosphodiesterase 1	1
8254606	10.1021/jm00076a003	cGMP-specific 3',5'-cyclic phosphodiesterase	1
2985781	10.1021/jm50001a001	Phosphodiesterase 3	1
31158744	10.1016/j.ejmech.2019.05.026	No relevant target	1
31158744	10.1016/j.ejmech.2019.05.026	Mus musculus	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
2985781	10.1021/jm50001a001	Phosphodiesterase 1	1

Data from ChEMBL 36 via Core Engine