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Compound Detail

CHEMBL5756401

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CCOc1ncccc1-c1cc(NCc2nnn(C)n2)c2c(n1)c(C)nn2C(C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5756401
Phase Preclinical
Structure Type MOL
InChI Key ULBLNKNNIPTFLN-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.31
ALogP
10
HBA
1
HBD
108.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N9O
MW 421.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

IC50 15 meas. best 9.51

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 9.51 9.51 0.3 5
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 8.74 8.74 1.8 5
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 8.29 8.29 5.1 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 = 0.31 nM 9.51 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.31 nM 9.51 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.31 nM 9.51 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 = 0.31 nM 9.51 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.31 nM 9.51 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 1.8 nM 8.74 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 1.8 nM 8.74 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 1.8 nM 8.74 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 = 1.8 nM 8.74 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 1.8 nM 8.74 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 5.1 nM 8.29 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 5.1 nM 8.29 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 5.1 nM 8.29 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 = 5.1 nM 8.29 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 5.1 nM 8.29 PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ... -

Data from ChEMBL 36 via Core Engine