Compound Detail

CHEMBL2431822

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C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431822
Phase	Preclinical
Structure Type	MOL
InChI Key	SQYNPZYBHGTSOY-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

4.77

ALogP

HBA

HBD

56.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.92

Ki 1 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.4	8.4	4.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	7.92	7.92	12.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B CHEMBL290	IC50	6.97	6.97	107.0	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	6.39	6.39	403.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	6.34	6.34	452.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	6.02	6.02	963.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402	IC50	5.76	5.76	1750.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	5.65	5.65	2230.0	1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717	IC50	5.61	5.61	2440.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	5.54	5.54	2870.0	1
3',5'-cyclic-AMP phosphodiesterase 4C CHEMBL291	IC50	5.54	5.54	2910.0	1

Parameter	Value	Units	Species
CL	31.0	mL.min-1.kg-1	Rattus norvegicus
CL	13.4	mL.min-1.g-1	Homo sapiens
F	52.0	%	Rattus norvegicus
T1/2	3.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	Ki	=	4.0	nM	8.4	Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) usin...	23944843
Hepatocyte growth factor receptor	IC50	=	12.0	nM	7.92	Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA	23944843
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	IC50	=	107.0	nM	6.97	Inhibition of PDE3B (unknown origin)	23944843
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	403.0	nM	6.39	Inhibition of PDE10 (unknown origin)	23944843
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	452.0	nM	6.34	Inhibition of PDE1A (unknown origin)	23944843
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	IC50	=	963.0	nM	6.02	Inhibition of PDE1C (unknown origin)	23944843
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	1750.0	nM	5.76	Inhibition of PDE5 (unknown origin)	23944843
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	2230.0	nM	5.65	Inhibition of PDE4D (unknown origin)	23944843
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	IC50	=	2440.0	nM	5.61	Inhibition of PDE11 (unknown origin)	23944843
3',5'-cyclic-AMP phosphodiesterase 4C	IC50	=	2910.0	nM	5.54	Inhibition of PDE4C (unknown origin)	23944843
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	2870.0	nM	5.54	Inhibition of PDE3A (unknown origin)	23944843

PubMed	DOI	Target Context	# Activities
23944843	10.1021/jm400926x	Rattus norvegicus	4
23944843	10.1021/jm400926x	No relevant target	2
23944843	10.1021/jm400926x	Hepatocyte growth factor receptor	2
23944843	10.1021/jm400926x	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1
23944843	10.1021/jm400926x	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
23944843	10.1021/jm400926x	cGMP-specific 3',5'-cyclic phosphodiesterase	1
23944843	10.1021/jm400926x	3',5'-cyclic-AMP phosphodiesterase 4D	1
23944843	10.1021/jm400926x	3',5'-cyclic-AMP phosphodiesterase 4C	1
23944843	10.1021/jm400926x	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	1
23944843	10.1021/jm400926x	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
23944843	10.1021/jm400926x	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
23944843	10.1021/jm400926x	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	1
23944843	10.1021/jm400926x	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	1
23944843	10.1021/jm400926x	Liver microsomes	1

Data from ChEMBL 36 via Core Engine