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Compound Detail

CHEMBL5990945

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CCOc1ncccc1-c1cc(NCc2cc(C)[nH]n2)c2c(n1)c(C)nn2C(C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5990945
Phase Preclinical
Structure Type MOL
InChI Key OUTHEXWIIRDFDE-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.82
ALogP
7
HBA
2
HBD
93.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N7O
MW 419.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.72

Activity Summary

IC50 15 meas. best 10.38

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 10.38 10.38 0.0 5
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 9.46 9.46 0.3 5
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 9.34 9.34 0.5 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 = 0.042 nM 10.38 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.042 nM 10.38 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.042 nM 10.38 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 = 0.042 nM 10.38 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.042 nM 10.38 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.35 nM 9.46 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.35 nM 9.46 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.35 nM 9.46 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 = 0.35 nM 9.46 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 0.35 nM 9.46 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.46 nM 9.34 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.46 nM 9.34 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.46 nM 9.34 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 = 0.46 nM 9.34 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.46 nM 9.34 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -

Data from ChEMBL 36 via Core Engine