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Compound Detail

CHEMBL6064474

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CCCOc1ncccc1-c1cc(NCc2nnn(C)n2)c2c(n1)c(C)nn2C(C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6064474
Phase Preclinical
Structure Type MOL
InChI Key DGDYHVXCROBNNK-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.70
ALogP
10
HBA
1
HBD
108.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N9O
MW 435.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

IC50 15 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 9.85 9.85 0.1 5
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 9.1 9.1 0.8 5
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 8.89 8.89 1.3 5

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 1B IC50 = 0.14 nM 9.85 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.14 nM 9.85 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.14 nM 9.85 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.14 nM 9.85 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.14 nM 9.85 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.79 nM 9.1 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.79 nM 9.1 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.79 nM 9.1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.79 nM 9.1 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.79 nM 9.1 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1.3 nM 8.89 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1.3 nM 8.89 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1.3 nM 8.89 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1.3 nM 8.89 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1.3 nM 8.89 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -

Data from ChEMBL 36 via Core Engine