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Compound Detail

CHEMBL252088

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CC(C)(c1cc(-c2cccc(-c3cc[n+]([O-])cc3)c2)c2ncccc2c1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252088
Phase Preclinical
Structure Type MOL
InChI Key KIPIUFGWKOVMSY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.48
ALogP
4
HBA
0
HBD
74.0
PSA (Ų)
0.36
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 C24H22N2O3S
MW 418.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.0 1
Blood
CHEMBL613416
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22.0 nM 7.66 Inhibition of PDE4 expressed in SF9 cells 18207397
Blood IC50 = 1100.0 nM 5.96 Inhibition of LPS-stimulated TNFalpha release in human whole blood 18207397

Literature References

PubMed DOI Target Context # Activities
18207397 10.1016/j.bmcl.2008.01.004 Unchecked 1
18207397 10.1016/j.bmcl.2008.01.004 Blood 1

Data from ChEMBL 36 via Core Engine