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Compound Detail

CHEMBL252491

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CC(=O)Nc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252491
Phase Preclinical
Structure Type MOL
InChI Key XKNNECUTKBJYKO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.44
ALogP
5
HBA
1
HBD
103.1
PSA (Ų)
0.34
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 C26H25N3O4S
MW 475.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
Blood
CHEMBL613416
 IC50 6.92 6.92 120.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 47.0 % Rattus norvegicus
T1/2 0.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition of PDE4 expressed in SF9 cells 18207397
Blood IC50 = 120.0 nM 6.92 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