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Compound Detail

CHEMBL499149

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Cc1ncc(-c2ccc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499149
Phase Preclinical
Structure Type MOL
InChI Key YTISFTRMFXFAKS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

586.7
MW (Da)
7.44
ALogP
6
HBA
2
HBD
92.3
PSA (Ų)
0.21
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 C36H38N6O2
MW 586.74
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 7.54 7.54 29.0 1
Blood
CHEMBL613416
 IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 29.0 nM 7.54 Inhibition of LPS-induced TNFalpha production in human THP1 cells 19356929
Blood IC50 = 350.0 nM 6.46 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