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Compound Detail

CHEMBL219107

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CCCCCCCC(=O)NCCCN(CCCNCCCNCCCCNCCCN)CCCNC(=O)CCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219107
Phase Preclinical
Structure Type MOL
InChI Key GTZUOIOWWWKYIM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

626.0
MW (Da)
4.70
ALogP
7
HBA
6
HBD
123.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
36
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H75N7O2
MW 626.03
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.1
CHEMBL4296442
 IC50 5.61 5.61 2480.0 1
HEK293
CHEMBL614818
 IC50 5.5 5.5 3170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.1 IC50 = 2480.0 nM 5.61 Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto... 17256835
HEK293 IC50 = 3170.0 nM 5.5 Inhibition of LPS-induced NF-kappaB production in HEK293 cells 17256835

Literature References

PubMed DOI Target Context # Activities
17256835 10.1021/jm061198m HEK293 1
17256835 10.1021/jm061198m J774.1 1
17256835 10.1021/jm061198m Unchecked 1

Data from ChEMBL 36 via Core Engine