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Compound Detail

CHEMBL5910407

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CCOc1nnccc1-c1cc(NCc2cnn(C)c2)c2c(n1)c(C)nn2C(C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5910407
Phase Preclinical
Structure Type MOL
InChI Key UXVRWXLBBBUCGV-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.91
ALogP
9
HBA
1
HBD
95.6
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 C22H28N8O
MW 420.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.90

Activity Summary

IC50 6 meas. best 9.44

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 9.44 8.825 0.4 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 8.72 8.16 1.9 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 7.96 7.475 11.0 2

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 = 0.36 nM 9.44 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 = 1.9 nM 8.72 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 = 6.1 nM 8.21 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 = 11.0 nM 7.96 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 = 25.0 nM 7.6 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 = 102.0 nM 6.99 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a... -

Data from ChEMBL 36 via Core Engine