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Compound Detail

CHEMBL448568

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COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448568
Phase Preclinical
Structure Type MOL
InChI Key NQRQKSLJPBKEIZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

595.7
MW (Da)
6.39
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H41N5O4
MW 595.74
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 7.92 7.92 12.0 1
Blood
CHEMBL613416
 IC50 7.01 7.01 97.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 12.0 nM 7.92 Inhibition of LPS-induced TNFalpha production in human THP1 cells 19356929
Blood IC50 = 97.0 nM 7.01 Inhibition of LPS-induced TNFalpha production in human whole blood 19356929

Literature References

PubMed DOI Target Context # Activities
19356929 10.1016/j.bmcl.2009.03.104 Blood 1
19356929 10.1016/j.bmcl.2009.03.104 THP-1 1
19356929 10.1016/j.bmcl.2009.03.104 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine