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Compound Detail

CHEMBL4129844

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COc1ccc2c(N[C@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129844
Phase Preclinical
Structure Type MOL
InChI Key JTROLECZHRVLFM-SNVBAGLBSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.72
ALogP
6
HBA
2
HBD
85.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N5O2
MW 327.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.04

Activity Summary

IC50 4 meas. best 6.24

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 6.24 6.24 579.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 6.22 6.22 596.0 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 6.11 6.11 777.0 1

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 = 579.0 nM 6.24 Inhibition of full length recombinant human PDE1C using 3',5'-[3H]cAMP as substr... 29718668
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 596.0 nM 6.22 Inhibition of full length recombinant human PDE1B1 using 3',5'-[3H]cAMP as subst... 29718668
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 596.0 nM 6.22 Inhibition of recombinant full length PDE1B in human myocardium using cAMP as su... 33412421
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 777.0 nM 6.11 Inhibition of full length recombinant human PDE1A using 3',5'-[3H]cAMP as substr... 29718668

Literature References

PubMed DOI Target Context # Activities
29718668 10.1021/acs.jmedchem.8b00374 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
29718668 10.1021/acs.jmedchem.8b00374 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
29718668 10.1021/acs.jmedchem.8b00374 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1
33412421 10.1016/j.ejmech.2020.113123 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1

Data from ChEMBL 36 via Core Engine