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Compound Detail

CHEMBL491462

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COc1c(N)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491462
Phase Preclinical
Structure Type MOL
InChI Key PZXHLFLLNPJDJD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
6.27
ALogP
6
HBA
3
HBD
101.7
PSA (Ų)
0.25
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 C32H37N5O3
MW 539.68
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.3 8.3 5.0 1
Blood
CHEMBL613416
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 5.0 nM 8.3 Inhibition of LPS-induced TNFalpha production in human THP1 cells 19356929
Blood IC50 = 22.0 nM 7.66 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