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Compound Detail

CHEMBL5998466

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CCOc1ncccc1-c1cc(NCc2nc(C)co2)c2c(n1)c(C)nn2C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5998466
Phase Preclinical
Structure Type MOL
InChI Key LWOWQQZYEXAZTD-UHFFFAOYSA-N
3
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.69
ALogP
8
HBA
1
HBD
90.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N6O2
MW 406.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

IC50 21 meas. best 9.3

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 9.3 9.3 0.5 7
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 8.05 8.05 9.0 7
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 7.8 7.8 16.0 7

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 = 0.5 nM 9.3 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.5 nM 9.3 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 = 0.5 nM 9.3 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.5 nM 9.3 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 = 0.5 nM 9.3 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.5 nM 9.3 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.5 nM 9.3 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 9.0 nM 8.05 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 9.0 nM 8.05 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 9.0 nM 8.05 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 9.0 nM 8.05 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 = 9.0 nM 8.05 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 = 9.0 nM 8.05 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 9.0 nM 8.05 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 16.0 nM 7.8 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 16.0 nM 7.8 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 16.0 nM 7.8 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 = 16.0 nM 7.8 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 16.0 nM 7.8 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 = 16.0 nM 7.8 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -

Data from ChEMBL 36 via Core Engine