Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2019112

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(N2CCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2019112
Phase Preclinical
Structure Type MOL
InChI Key ZTLKRJZFVLSTRU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.77
ALogP
7
HBA
1
HBD
91.4
PSA (Ų)
0.63
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 C24H29N5O3S
MW 467.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 7B
CHEMBL4716
 IC50 8.1 8.1 8.0 1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2877.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1580.41 nM Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 7B IC50 = 8.0 nM 8.1 Displacement of [3H]-cAMP from human recombinant PDE7B 22487174
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 16.0 nM 7.8 Displacement of [3H]-cAMP from human recombinant PDE7A 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