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Compound Detail

CHEMBL363097

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CC(=O)Nc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363097
Phase Preclinical
Structure Type MOL
InChI Key HMLIQWYFUWNFED-ZPHPHTNESA-N
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
3.34
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.94
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 C17H22N4OS
MW 330.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.40

Activity Summary

IC50 6 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.22 7.035 60.0 2
Unchecked
CHEMBL612545
 IC50 7.22 5.84 60.0 2
3',5'-cyclic-AMP phosphodiesterase 7B
CHEMBL4716
 IC50 6.84 6.84 144.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 4.46 4.46 34250.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 74.7 mL.min-1.kg-1 -
F 19.6 % Eutheria
T1/2 0.74 hr -
Vd 3.3 L.kg-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Inhibition of human Phosphodiesterase 7A1 or human phosphodiesterase 4D3 express... 15324875
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 60.0 nM 7.22 Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 ... 15324874
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 140.0 nM 6.85 Scintillation Proximity Assay: The assay method used was a scintillation proximi... -
3',5'-cyclic-AMP phosphodiesterase 7B IC50 = 144.0 nM 6.84 Scintillation Proximity Assay: The assay method used was a scintillation proximi... -
Unchecked IC50 = 34250.0 nM 4.46 Inhibition of human Phosphodiesterase 7A1 or human phosphodiesterase 4D3 express... 15324875
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 34250.0 nM 4.46 Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 ... 15324874

Literature References

PubMed DOI Target Context # Activities
15324875 10.1016/j.bmcl.2004.07.009 ADMET 5
15324875 10.1016/j.bmcl.2004.07.009 Unchecked 2
15324875 10.1016/j.bmcl.2004.07.009 No relevant target 1
15324874 10.1016/j.bmcl.2004.07.008 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
15324874 10.1016/j.bmcl.2004.07.008 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine