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Compound Detail

CHEMBL5842843

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Cc1c(C)n2c(C3(C)CC3)nnc2c(=O)n1CC1CCCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5842843
Phase Preclinical
Structure Type MOL
InChI Key HAKBILSEBDWPBF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.13
ALogP
6
HBA
0
HBD
61.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O2
MW 316.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.54

Activity Summary

IC50 5 meas. best 8.0

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 8.0 8.0 10.1 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 7.59 7.59 25.4 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 7.43 7.43 36.9 1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta
CHEMBL3430880
 IC50 5.58 5.58 2659.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 4.24 4.24 57670.0 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 = 10.1 nM 8.0 Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 25.4 nM 7.59 Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 36.9 nM 7.43 Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme... -
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta IC50 = 2659.0 nM 5.58 PDE Enzyme Assay: Table 7: The following phosphodiesterase activities are measur... -
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 57670.0 nM 4.24 PDE Enzyme Assay: Table 6: The following PDE activities are measured using [3H]c... -

Data from ChEMBL 36 via Core Engine