Compound Detail

CHEMBL4762103

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C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4762103
Phase	Preclinical
Structure Type	MOL
InChI Key	MMMUNMQNRGXDNZ-ZETCQYMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.8

MW (Da)

2.71

ALogP

HBA

HBD

91.7

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A CHEMBL4640	IC50	8.0	8.0	10.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	5.66	5.66	2200.0	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	5.36	5.36	4400.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	5.15	5.15	7100.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.75	4.75	18000.0	1

Parameter	Value	Units	Species
AUC	9410.0	ng.hr.mL-1	Rattus norvegicus
AUC	9418.0	ng.hr.mL-1	Rattus norvegicus
AUC	17459.0	ng.hr.mL-1	Rattus norvegicus
AUC	17592.0	ng.hr.mL-1	Rattus norvegicus
Cmax	6179.0	nM	Rattus norvegicus
Cmax	5463.0	nM	Rattus norvegicus
F	47.0	%	Rattus norvegicus
T1/2	2.36	hr	Rattus norvegicus
T1/2	2.82	hr	Rattus norvegicus
Tmax	0.14	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	IC50	=	10.0	nM	8.0	Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escheri...	33291877
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	2200.0	nM	5.66	Inhibition of PDE2A (518-919 residues) (unknown origin) expressed in Escherichia...	33291877
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	4400.0	nM	5.36	Inhibition of PDE10A (449-770 residues) (unknown origin) expressed in Escherichi...	33291877
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	7100.0	nM	5.15	Inhibition of PDE4D2 (86-413 residues) (unknown origin) expressed in Escherichia...	33291877
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	18000.0	nM	4.75	Inhibition of human ERG expressed in CHO cells by patch clamp method	33291877

PubMed	DOI	Target Context	# Activities
33291877	10.1021/acs.jmedchem.0c01573	ADMET	15
33291877	10.1021/acs.jmedchem.0c01573	Unchecked	10
33291877	10.1021/acs.jmedchem.0c01573	Mus musculus	5
33291877	10.1021/acs.jmedchem.0c01573	No relevant target	3
33291877	10.1021/acs.jmedchem.0c01573	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1
33291877	10.1021/acs.jmedchem.0c01573	Voltage-gated inwardly rectifying potassium channel KCNH2	1
33291877	10.1021/acs.jmedchem.0c01573	Cytochrome P450 3A4	1
33291877	10.1021/acs.jmedchem.0c01573	Cytochrome P450 2D6	1
33291877	10.1021/acs.jmedchem.0c01573	Cytochrome P450 2C19	1
33291877	10.1021/acs.jmedchem.0c01573	Cytochrome P450 2C9	1
33291877	10.1021/acs.jmedchem.0c01573	Cytochrome P450 1A2	1
33291877	10.1021/acs.jmedchem.0c01573	High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	1
33291877	10.1021/acs.jmedchem.0c01573	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
33291877	10.1021/acs.jmedchem.0c01573	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	1
33291877	10.1021/acs.jmedchem.0c01573	High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	1
33291877	10.1021/acs.jmedchem.0c01573	3',5'-cyclic-AMP phosphodiesterase 4D	1
33291877	10.1021/acs.jmedchem.0c01573	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
33291877	10.1021/acs.jmedchem.0c01573	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
33291877	10.1021/acs.jmedchem.0c01573	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	1

Data from ChEMBL 36 via Core Engine