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Compound Detail

CHEMBL252885

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CC(C)(c1cc(-c2cccc(-c3ccccc3CCC(=O)O)c2)c2ncccc2c1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252885
Phase Preclinical
Structure Type MOL
InChI Key RLBJNLXTZOWJKN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
5.87
ALogP
4
HBA
1
HBD
84.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO4S
MW 473.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.14 8.14 7.3 1
Blood
CHEMBL613416
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7.3 nM 8.14 Inhibition of PDE4 expressed in SF9 cells 18207397
Blood IC50 = 25000.0 nM 4.6 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