Compound Detail

CHEMBL3770459

LENRISPODUN PHOSPHATE

Phase I

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Phase I

CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.O=P(O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3770459
Name	LENRISPODUN PHOSPHATE
Phase	Phase I
Structure Type	MOL
InChI Key	ZPIAAFIYOPWWJL-RFPXDPOKSA-N
Parent Compound	CHEMBL3769414
Active Moiety	CHEMBL3769414

Known Names

IC 200214-12 IC200214 phosphate ITI- 12-phosphate ITI-002 ITI-12-Cyclo-(S,R) phosphate ITI-214 phosphate ITI200214-phosphate Lenrispodun phosphate

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

507.6

MW (Da)

5.06

ALogP

HBA

HBD

78.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Stem	-podun
USAN Year	2020

Extended Properties

Molecular Formula	C29H29FN7O5P
MW	605.57
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.04

Indications

Cardiovascular Diseases Nervous System Diseases Parkinson Disease

Activity Summary

Ki 22 meas. best 10.24

IC50 1 meas. best 10.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	10.24	10.24	0.1	1
Unchecked CHEMBL612545	Ki	10.24	9.492	0.1	5
Phosphodiesterase 4 CHEMBL2093863	Ki	6.8	6.8	160.0	1
3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254	Ki	6.8	6.8	160.0	2
3',5'-cyclic-AMP phosphodiesterase 7B CHEMBL4716	Ki	6.44	6.44	360.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	Ki	6.2	6.2	630.0	1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717	Ki	5.89	5.89	1300.0	2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	Ki	5.75	5.75	1800.0	2
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A CHEMBL4640	Ki	5.52	5.52	3000.0	2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B CHEMBL290	Ki	5.51	5.51	3100.0	2
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535	Ki	4.77	4.77	17000.0	2
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	Ki	4.75	4.75	18000.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	826.0	ng.hr.mL-1	Mus musculus
AUC	588.0	ng.hr.mL-1	Mus musculus
AUC	300.0	ng.hr.mL-1	Rattus norvegicus
AUC	802.0	ng.hr.mL-1	Rattus norvegicus
CL	78.0	mL.min-1.kg-1	Homo sapiens
CL	55.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	965.38	nM	Mus musculus
Cmax	762.46	nM	Mus musculus
Cmax	496.48	nM	Rattus norvegicus
F	28.0	%	Rattus norvegicus
T1/2	1.4	hr	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus
Tmax	0.75	hr	Rattus norvegicus
Vd	6.83	L.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.058	nM	10.24	Inhibition of bovine brain PDE1 using fluorescent labeled cGMP as substrate afte...	26789933
Unchecked	Ki	=	0.058	nM	10.24	Binding affinity to PDE1 derived from bovine brain assessed as inhibition consta...	35144038
Unchecked	Ki	=	0.058	nM	10.24	Binding affinity to PDE1 (unknown origin) assessed as inhibition constant	38000211
Unchecked	Ki	=	0.058	nM	10.24	Binding affinity to PDE1 (unknown origin) using [3H]cGMP as substrate assessed a...	38000211
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	0.058	nM	10.24	Inhibition of PDE1B (unknown origin)	28406621
3',5'-cyclic-AMP phosphodiesterase 4A	Ki	=	160.0	nM	6.8	Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP...	26789933
Phosphodiesterase 4	Ki	=	160.0	nM	6.8	Binding affinity to PDE4 (unknown origin) assessed as inhibition constant	38000211
3',5'-cyclic-AMP phosphodiesterase 4A	Ki	=	160.0	nM	6.8	Binding affinity to PDE4A (unknown origin) using [3H]cAMP as substrate assessed ...	38000211
Unchecked	Ki	=	320.0	nM	6.5	Inhibition of bovine retinal PDE6 using fluorescent labeled cGMP as substrate af...	26789933
3',5'-cyclic-AMP phosphodiesterase 7B	Ki	=	360.0	nM	6.44	Inhibition of recombinant full lenght human PDE7B using fluorescent labeled cAMP...	26789933
cGMP-specific 3',5'-cyclic phosphodiesterase	Ki	=	630.0	nM	6.2	Inhibition of recombinant full lenght human PDE5A using fluorescent labeled cGMP...	26789933
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	Ki	=	1300.0	nM	5.89	Inhibition of recombinant full lenght human PDE11A using fluorescent labeled cAM...	26789933
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	Ki	=	1300.0	nM	5.89	Binding affinity to PDE11A (unknown origin) using [3H]cAMP as substrate assessed...	38000211
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Ki	=	1800.0	nM	5.75	Inhibition of recombinant full lenght human PDE10A using fluorescent labeled cAM...	26789933
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Ki	=	1800.0	nM	5.75	Binding affinity to PDE10A (unknown origin) using [3H]cAMP as substrate assessed...	38000211
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	Ki	=	3000.0	nM	5.52	Inhibition of recombinant full lenght human PDE8A using fluorescent labeled cAMP...	26789933
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	Ki	=	3000.0	nM	5.52	Binding affinity to PDE8A (unknown origin) using [3H]cAMP as substrate assessed ...	38000211
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	Ki	=	3100.0	nM	5.51	Inhibition of recombinant full length human PDE3B using fluorescent labeled cAMP...	26789933
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	Ki	=	3100.0	nM	5.51	Binding affinity to PDE3B (unknown origin) using [3H]cAMP as substrate assessed ...	38000211
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	Ki	=	17000.0	nM	4.77	Inhibition of recombinant full lenght human PDE9A using fluorescent labeled cGMP...	26789933

Literature References

PubMed	DOI	Target Context	# Activities
26789933	10.1021/acs.jmedchem.5b01751	Rattus norvegicus	10
-	10.6019/CHEMBL5303304	HEK-293T	5
-	10.6019/CHEMBL5303304	U2OS	5
-	10.6019/CHEMBL5303304	Fibroblast	5
26789933	10.1021/acs.jmedchem.5b01751	Unchecked	3
26789933	10.1021/acs.jmedchem.5b01751	No relevant target	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
38000211	10.1016/j.ejmech.2023.115967	Unchecked	2
26789933	10.1021/acs.jmedchem.5b01751	Brain	2
26789933	10.1021/acs.jmedchem.5b01751	Plasma	2
26789933	10.1021/acs.jmedchem.5b01751	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
38000211	10.1016/j.ejmech.2023.115967	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1
26789933	10.1021/acs.jmedchem.5b01751	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
26789933	10.1021/acs.jmedchem.5b01751	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	1
26789933	10.1021/acs.jmedchem.5b01751	High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	1
26789933	10.1021/acs.jmedchem.5b01751	cGMP-specific 3',5'-cyclic phosphodiesterase	1
26789933	10.1021/acs.jmedchem.5b01751	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	1
26789933	10.1021/acs.jmedchem.5b01751	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
26789933	10.1021/acs.jmedchem.5b01751	Liver microsome	1

Data from ChEMBL 36 via Core Engine