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Compound Detail

CHEMBL245584

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Cn1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245584
Phase Preclinical
Structure Type MOL
InChI Key IMTTUCLAGNXNLX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

564.7
MW (Da)
5.59
ALogP
8
HBA
2
HBD
102.1
PSA (Ų)
0.28
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 C32H36N8O2
MW 564.69
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.87

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 7.96 7.96 11.0 1
Blood
CHEMBL613416
 IC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 11.0 nM 7.96 Inhibition of LPS-induced TNFalpha production in THP1 cells 17560108
Blood IC50 = 90.0 nM 7.05 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 Mus musculus 1

Data from ChEMBL 36 via Core Engine