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Compound Detail

CHEMBL251785

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COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251785
Phase Preclinical
Structure Type MOL
InChI Key SMOWDUACKVMUAN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.33
ALogP
8
HBA
0
HBD
70.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O3S
MW 382.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

EC50 5 meas. best 6.52
IC50 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 7.75 7.75 18.0 1
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 7.62 7.48 24.0 2
Unchecked
CHEMBL612545
 EC50 6.52 6.292 300.0 5
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 6.27 6.27 540.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 18.0 nM 7.75 Inhibition of PDE4D 18243697
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 24.0 nM 7.62 Inhibition of PDE4A 18243697
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 46.0 nM 7.34 Inhibition of human PDE4A by IMAP fluorescence polarization technology 19464886
Unchecked EC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 494.0 nM 6.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 540.0 nM 6.27 Inhibition of PDE4B 18243697
Unchecked EC50 = 551.0 nM 6.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 624.0 nM 6.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Phosphodiesterase 4 IC50 = 40000.0 nM 4.4 Inhibition of human PDE4A1A by IMAP technology 18243697

Literature References

PubMed DOI Target Context # Activities
18243697 10.1016/j.bmcl.2008.01.028 Phosphodiesterase 4 1
18243697 10.1016/j.bmcl.2008.01.028 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
18243697 10.1016/j.bmcl.2008.01.028 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
18243697 10.1016/j.bmcl.2008.01.028 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
18243697 10.1016/j.bmcl.2008.01.028 3',5'-cyclic-AMP phosphodiesterase 7B 1
18243697 10.1016/j.bmcl.2008.01.028 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
18243697 10.1016/j.bmcl.2008.01.028 cGMP-specific 3',5'-cyclic phosphodiesterase 1
18243697 10.1016/j.bmcl.2008.01.028 3',5'-cyclic-AMP phosphodiesterase 4D 1
18243697 10.1016/j.bmcl.2008.01.028 3',5'-cyclic-AMP phosphodiesterase 4B 1
18243697 10.1016/j.bmcl.2008.01.028 3',5'-cyclic-AMP phosphodiesterase 4A 1
18243697 10.1016/j.bmcl.2008.01.028 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
18243697 10.1016/j.bmcl.2008.01.028 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
18243697 10.1016/j.bmcl.2008.01.028 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
19464886 10.1016/j.bmcl.2009.01.057 3',5'-cyclic-AMP phosphodiesterase 4A 1

Data from ChEMBL 36 via Core Engine