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Compound Detail

CHEMBL6033946

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Cc1c(C)n2c(C3(C4CC4)CC3)nnc2c(=O)n1CC1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6033946
Phase Preclinical
Structure Type MOL
InChI Key LEQGDWSFJKSNPY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
2.75
ALogP
5
HBA
0
HBD
52.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O
MW 312.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.03

Activity Summary

IC50 5 meas. best 8.85

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 8.85 8.85 1.4 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 8.51 8.51 3.1 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 8.31 8.31 4.9 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 5.02 5.02 9600.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 4.85 4.85 14000.0 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 = 1.4 nM 8.85 Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 3.1 nM 8.51 Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 4.9 nM 8.31 Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme... -
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 9600.0 nM 5.02 PDE Enzyme Assay: Table 6: The following PDE activities are measured using [3H]c... -
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 14000.0 nM 4.85 PDE Enzyme Assay: Table 6: The following PDE activities are measured using [3H]c... -

Data from ChEMBL 36 via Core Engine