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Compound Detail

CHEMBL5762359

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CCCCn1c(=O)c2nnc(C3(C)CC3)n2c2ncc(CC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5762359
Phase Preclinical
Structure Type MOL
InChI Key RYEATKXYIIMQSN-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.85
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N5O
MW 325.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.72

Activity Summary

IC50 5 meas. best 8.7

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 8.7 8.7 2.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 8.1 8.1 8.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 8.03 8.03 9.3 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.02 6.02 957.0 1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta
CHEMBL3430880
 IC50 5.48 5.48 3290.0 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 1B IC50 = 2.0 nM 8.7 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 8.01 nM 8.1 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 9.34 nM 8.03 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 957.0 nM 6.02 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta IC50 = 3290.0 nM 5.48 PDE Enzyme Assays Using [3H]cGMP as Substrate: The following phosphodiesterase a... -

Data from ChEMBL 36 via Core Engine