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Compound Detail

CHEMBL252686

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CC(C)(c1cc(-c2cccc(-c3cc(C(=O)NC4CC4)c[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252686
Phase Preclinical
Structure Type MOL
InChI Key NUGXMHLDJZPDLJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
4.37
ALogP
5
HBA
1
HBD
103.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O4S
MW 501.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.06 8.06 8.7 1
Blood
CHEMBL613416
 IC50 6.07 6.07 850.0 1

Pharmacokinetic Data

Parameter Value Units Species
F - % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.7 nM 8.06 Inhibition of PDE4 expressed in SF9 cells 18207397
Blood IC50 = 850.0 nM 6.07 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