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Compound Detail

CHEMBL246377

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CCN4CCOCC4)cc3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL246377
Phase Preclinical
Structure Type MOL
InChI Key KHOJCKYLSONCCN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

587.8
MW (Da)
7.82
ALogP
5
HBA
2
HBD
71.4
PSA (Ų)
0.20
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 C37H41N5O2
MW 587.77
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.52

Activity Summary

IC50 2 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 7.25 7.25 56.0 1
Blood
CHEMBL613416
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 56.0 nM 7.25 Inhibition of LPS-induced TNFalpha production in THP1 cells 17560108
Blood IC50 = 1700.0 nM 5.77 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

Data from ChEMBL 36 via Core Engine