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Compound Detail

CHEMBL245583

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

Basic Information

ChEMBL ID CHEMBL245583
Phase Preclinical
Structure Type MOL
InChI Key BSQWOONHGXKYPN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
8.00
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.23
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 C34H37N5O
MW 531.70
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 6.98 6.98 104.0 1
Blood
CHEMBL613416
 IC50 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 104.0 nM 6.98 Inhibition of LPS-induced TNFalpha production in THP1 cells 17560108
Blood IC50 = 9200.0 nM 5.04 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