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Compound Detail

CHEMBL2171422

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COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171422
Phase Preclinical
Structure Type MOL
InChI Key MDUATHRSWMAXFF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
3.54
ALogP
7
HBA
2
HBD
102.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N6O2
MW 436.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 7B
CHEMBL4716
 IC50 7.96 7.96 11.0 1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.57 7.57 27.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2300.0 ng.hr.mL-1 Mus musculus
Cmax 2066.15 nM Mus musculus
Tmax 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 7B IC50 = 11.0 nM 7.96 Inhibition of cloned human recombinant PDE7B assessed as [3H]cAMP hydrolysis by ... 22944118
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 27.0 nM 7.57 Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by ... 22944118

Literature References

PubMed DOI Target Context # Activities
22944118 10.1016/j.bmcl.2012.07.077 Mus musculus 3
22944118 10.1016/j.bmcl.2012.07.077 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 2
22944118 10.1016/j.bmcl.2012.07.077 Liver microsomes 2
22944118 10.1016/j.bmcl.2012.07.077 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
22944118 10.1016/j.bmcl.2012.07.077 3',5'-cyclic-AMP phosphodiesterase 7B 1
22944118 10.1016/j.bmcl.2012.07.077 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
22944118 10.1016/j.bmcl.2012.07.077 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
22944118 10.1016/j.bmcl.2012.07.077 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
22944118 10.1016/j.bmcl.2012.07.077 3',5'-cyclic-AMP phosphodiesterase 4D 1
22944118 10.1016/j.bmcl.2012.07.077 cGMP-specific 3',5'-cyclic phosphodiesterase 1
22944118 10.1016/j.bmcl.2012.07.077 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
22944118 10.1016/j.bmcl.2012.07.077 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22944118 10.1016/j.bmcl.2012.07.077 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
22944118 10.1016/j.bmcl.2012.07.077 Liver 1
22944118 10.1016/j.bmcl.2012.07.077 Brain 1
22944118 10.1016/j.bmcl.2012.07.077 Plasma 1
22944118 10.1016/j.bmcl.2012.07.077 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine