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Compound Detail

CHEMBL6057973

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CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2nc(C)c(C)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6057973
Phase Preclinical
Structure Type MOL
InChI Key GHJOVBRBPVEUOD-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.30
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5O
MW 351.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.48

Activity Summary

IC50 6 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 9.46 9.46 0.3 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 9.4 9.4 0.4 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 8.7 8.7 2.0 1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta
CHEMBL3430880
 IC50 5.92 5.92 1200.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.52 5.52 3020.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 4.15 4.15 71200.0 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 1A IC50 = 0.343 nM 9.46 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.4 nM 9.4 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 2.0 nM 8.7 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta IC50 = 1200.0 nM 5.92 PDE Enzyme Assays Using [3H]cGMP as Substrate: The following phosphodiesterase a... -
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 3020.0 nM 5.52 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 71200.0 nM 4.15 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -

Data from ChEMBL 36 via Core Engine