Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL392247

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)cn3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392247
Phase Preclinical
Structure Type MOL
InChI Key BBOPRMNMLDLRKQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

574.7
MW (Da)
7.17
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H38N6O2
MW 574.73
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.76

Activity Summary

IC50 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 7.58 7.58 26.0 1
Blood
CHEMBL613416
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 26.0 nM 7.58 Inhibition of LPS-induced TNFalpha production in THP1 cells 17560108
Blood IC50 = 590.0 nM 6.23 Inhibition of LPS-induced TNFalpha production in human whole blood 17560108

Literature References

PubMed DOI Target Context # Activities
17560108 10.1016/j.bmcl.2007.05.042 THP-1 1
17560108 10.1016/j.bmcl.2007.05.042 Blood 1
17560108 10.1016/j.bmcl.2007.05.042 No relevant target 1

Data from ChEMBL 36 via Core Engine