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Compound Detail

CHEMBL572934

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O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572934
Phase Preclinical
Structure Type MOL
InChI Key FVOYQCUKGQGDKH-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
2.83
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O
MW 294.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.38

Activity Summary

IC50 6 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 9.4 8.9167 0.4 3
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 9.1 8.82 0.8 3

Pharmacokinetic Data

Parameter Value Units Species
CL 200.0 mL.min-1.kg-1 Homo sapiens
CL 200.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.4 nM 9.4 Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as s... 22780914
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 0.8 nM 9.1 Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as s... 22780914
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 2.089 nM 8.68 Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA 19919087
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 2.1 nM 8.68 Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA 19919087
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 2.1 nM 8.68 Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA 19919087
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 2.138 nM 8.67 Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA 19919087

Literature References

PubMed DOI Target Context # Activities
19919087 10.1021/jm9015334 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 2
19919087 10.1021/jm9015334 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 2
23025719 10.1021/jm3009635 Liver microsomes 1
22780914 10.1021/jm3007799 Unchecked 1
22780914 10.1021/jm3007799 Liver microsomes 1
22780914 10.1021/jm3007799 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1
22780914 10.1021/jm3007799 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1

Data from ChEMBL 36 via Core Engine