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Compound Detail

CHEMBL2019104

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COc1cc(N2CCCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2019104
Phase Preclinical
Structure Type MOL
InChI Key UZUDVFPSKOVACF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.90
ALogP
7
HBA
2
HBD
83.1
PSA (Ų)
0.64
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 C23H29N5O2S
MW 439.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 8.4 8.4 4.0 1
3',5'-cyclic-AMP phosphodiesterase 7B
CHEMBL4716
 IC50 7.77 7.77 17.0 1

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 = 4.0 nM 8.4 Displacement of [3H]-cAMP from human recombinant PDE7A 22487174
3',5'-cyclic-AMP phosphodiesterase 7B IC50 = 17.0 nM 7.77 Displacement of [3H]-cAMP from human recombinant PDE7B 22487174

Literature References

PubMed DOI Target Context # Activities
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 3',5'-cyclic-AMP phosphodiesterase 7B 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 cGMP-dependent 3',5'-cyclic phosphodiesterase 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 3',5'-cyclic-AMP phosphodiesterase 4D 1
22487174 10.1016/j.bmcl.2012.03.025 cGMP-specific 3',5'-cyclic phosphodiesterase 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 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 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 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1

Data from ChEMBL 36 via Core Engine