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Compound Detail

CHEMBL182574

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Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182574
Phase Preclinical
Structure Type MOL
InChI Key RTVAXMAAIDVFHH-MNDPQUGUSA-N
6
Targets
9
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
3.87
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.77
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 C16H11ClFN3O2S
MW 363.80
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.85

Activity Summary

IC50 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.8 5.6 160.0 2
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 6.8 6.1 160.0 2
Unchecked
CHEMBL612545
 IC50 6.8 5.6 160.0 2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 4.77 4.77 16980.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.75 4.75 17880.0 1
Phosphodiesterase 1
CHEMBL2095150
 IC50 4.67 4.67 21580.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.9 mL.min-1.kg-1 -
F 49.3 % Eutheria
F 49.3 % Mus musculus
T1/2 1.96 hr -
Vd 0.18 L.kg-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 = 160.0 nM 6.8 Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 ... 15324874
Unchecked IC50 = 160.0 nM 6.8 Inhibition of human Phosphodiesterase 7A1 or human phosphodiesterase 4D3 express... 15324875
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 160.0 nM 6.8 Inhibition of human PDE4D3 36796299
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 3966.0 nM 5.4 Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli ... 36796299
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 16980.0 nM 4.77 Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 ... 15324874
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 17880.0 nM 4.75 Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells 15324874
Phosphodiesterase 1 IC50 = 21580.0 nM 4.67 Inhibition of human Phosphodiesterase 1 purified from THP-1 cells 15324874
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 39660.0 nM 4.4 Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 ... 15324874
Unchecked IC50 = 39660.0 nM 4.4 Inhibition of human Phosphodiesterase 7A1 or human phosphodiesterase 4D3 express... 15324875

Literature References

PubMed DOI Target Context # Activities
15324875 10.1016/j.bmcl.2004.07.009 ADMET 4
15324875 10.1016/j.bmcl.2004.07.009 Unchecked 2
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
15324874 10.1016/j.bmcl.2004.07.008 Phosphodiesterase 1 1
15324874 10.1016/j.bmcl.2004.07.008 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
15324874 10.1016/j.bmcl.2004.07.008 cGMP-specific 3',5'-cyclic phosphodiesterase 1
15324875 10.1016/j.bmcl.2004.07.009 No relevant target 1
36796299 10.1016/j.ejmech.2023.115194 3',5'-cyclic-AMP phosphodiesterase 4D 1
36796299 10.1016/j.ejmech.2023.115194 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
36796299 10.1016/j.ejmech.2023.115194 ADMET 1

Data from ChEMBL 36 via Core Engine