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Compound Detail

CHEMBL2179101

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C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179101
Phase Preclinical
Structure Type MOL
InChI Key JBTGYAXCRIIETN-RDTXWAMCSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.10
ALogP
7
HBA
1
HBD
88.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O2
MW 394.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 3 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 8.2 8.025 6.3 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 5.73 5.73 1858.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 6.3 nM 8.2 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 = 14.0 nM 7.85 Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by s... 30108979
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1858.0 nM 5.73 Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as s... 22780914

Literature References

PubMed DOI Target Context # Activities
30108979 10.1039/C8MD00114F No relevant target 2
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
30108979 10.1039/C8MD00114F ADMET 1
30108979 10.1039/C8MD00114F High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1

Data from ChEMBL 36 via Core Engine