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Compound Detail

CHEMBL425710

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Cn1nc(-c2ccc(S(C)(=O)=O)cc2)s/c1=N\c1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425710
Phase Preclinical
Structure Type MOL
InChI Key KXBWQIVURGRGEI-ZCXUNETKSA-N
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.48
ALogP
7
HBA
1
HBD
101.6
PSA (Ų)
0.74
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 C17H15N3O4S2
MW 389.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.57

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.92 5.55 120.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 15.8 mL.min-1.kg-1 -
F 29.3 % Eutheria
T1/2 2.7 hr -
Vd 7.58 L.kg-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 120.0 nM 6.92 Inhibition of human Phosphodiesterase 7A1 or human phosphodiesterase 4D3 express... 15324875
Unchecked IC50 = 65500.0 nM 4.18 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
15324875 10.1016/j.bmcl.2004.07.009 No relevant target 1

Data from ChEMBL 36 via Core Engine