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Compound Detail

CHEMBL2019021

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COc1cc(N)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2019021
Phase Preclinical
Structure Type MOL
InChI Key DNHMCBAUCKMZOU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.69
ALogP
6
HBA
2
HBD
93.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O2S
MW 356.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.85 7.85 14.0 1
3',5'-cyclic-AMP phosphodiesterase 7B
CHEMBL4716
 IC50 7.51 7.51 31.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 75.0 ng.hr.mL-1 Rattus norvegicus
Cmax 101.0 nM Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 14.0 nM 7.85 Displacement of [3H]-cAMP from human recombinant PDE7A 22487174
3',5'-cyclic-AMP phosphodiesterase 7B IC50 = 31.0 nM 7.51 Displacement of [3H]-cAMP from human recombinant PDE7B 22487174

Literature References

PubMed DOI Target Context # Activities
22487174 10.1016/j.bmcl.2012.03.025 Rattus norvegicus 3
22487174 10.1016/j.bmcl.2012.03.025 Liver microsomes 2
22487174 10.1016/j.bmcl.2012.03.025 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
22487174 10.1016/j.bmcl.2012.03.025 Nucleic Acid 1
22487174 10.1016/j.bmcl.2012.03.025 Plasma 1
22487174 10.1016/j.bmcl.2012.03.025 Brain 1
22487174 10.1016/j.bmcl.2012.03.025 Liver 1
22487174 10.1016/j.bmcl.2012.03.025 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
22487174 10.1016/j.bmcl.2012.03.025 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22487174 10.1016/j.bmcl.2012.03.025 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
22487174 10.1016/j.bmcl.2012.03.025 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
22487174 10.1016/j.bmcl.2012.03.025 cGMP-specific 3',5'-cyclic phosphodiesterase 1
22487174 10.1016/j.bmcl.2012.03.025 3',5'-cyclic-AMP phosphodiesterase 4D 1
22487174 10.1016/j.bmcl.2012.03.025 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
22487174 10.1016/j.bmcl.2012.03.025 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
22487174 10.1016/j.bmcl.2012.03.025 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
22487174 10.1016/j.bmcl.2012.03.025 3',5'-cyclic-AMP phosphodiesterase 7B 1

Data from ChEMBL 36 via Core Engine