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Compound Detail

CHEMBL5977186

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CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2ncc(C(C)C)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5977186
Phase Preclinical
Structure Type MOL
InChI Key KSTNYSJSCGBUFA-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
3.80
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O
MW 365.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.34

Activity Summary

IC50 5 meas. best 9.59

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 9.59 9.59 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 6.21 6.21 611.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.01 6.01 972.0 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 = 0.26 nM 9.59 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.396 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 = 611.0 nM 6.21 PDE Enzyme Assays Using [3H]cGMP as Substrate: The following phosphodiesterase a... -
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 972.0 nM 6.01 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -

Data from ChEMBL 36 via Core Engine