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Compound Detail

CHEMBL252287

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CC(C)(c1cc(-c2cccc(-c3ccc(CO)[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252287
Phase Preclinical
Structure Type MOL
InChI Key GKZBGRQEXNSOBX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.97
ALogP
5
HBA
1
HBD
94.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4S
MW 448.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
Blood
CHEMBL613416
 IC50 6.25 6.25 560.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 10.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 Inhibition of PDE4 expressed in SF9 cells 18207397
Blood IC50 = 560.0 nM 6.25 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 Rattus norvegicus 2
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