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Compound Detail

CHEMBL6062186

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O=c1c2nnc(C3(C4CC4)CC3)n2c2nc(O)ccc2n1CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6062186
Phase Preclinical
Structure Type MOL
InChI Key XNUXIYGMZDJLFB-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.00
ALogP
7
HBA
1
HBD
85.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N5O2
MW 337.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.37

Activity Summary

IC50 5 meas. best 8.62

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 8.62 8.62 2.4 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 8.56 8.56 2.8 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 8.52 8.52 3.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.7 5.7 2000.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 4.64 4.64 22900.0 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 = 2.41 nM 8.62 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 2.75 nM 8.56 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 3.0 nM 8.52 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2000.0 nM 5.7 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 22900.0 nM 4.64 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -

Data from ChEMBL 36 via Core Engine