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Compound Detail

CHEMBL5908735

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CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2nc(C)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5908735
Phase Preclinical
Structure Type MOL
InChI Key OZQQLPFSQLZXQT-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.99
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 C19H23N5O
MW 337.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 9.09

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 9.09 9.09 0.8 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 8.95 8.95 1.1 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 5.68 5.68 2090.0 1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta
CHEMBL3430880
 IC50 5.52 5.52 2990.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 4.72 4.72 19200.0 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 = 0.816 nM 9.09 Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1.13 nM 8.95 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 = 2090.0 nM 5.68 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta IC50 = 2990.0 nM 5.52 PDE Enzyme Assays Using [3H]cGMP as Substrate: The following phosphodiesterase a... -
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 19200.0 nM 4.72 PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a... -

Data from ChEMBL 36 via Core Engine