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Compound Detail

CHEMBL2170291

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Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2OCCC3)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170291
Phase Preclinical
Structure Type MOL
InChI Key BCTHKQIWGNWHPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.99
ALogP
6
HBA
0
HBD
61.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN4O2
MW 402.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 10.0 nM 8.0 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 22905713

Literature References

PubMed DOI Target Context # Activities
22905713 10.1021/jm3008008 ADMET 1
22905713 10.1021/jm3008008 Rattus norvegicus 1
22905713 10.1021/jm3008008 THP-1 1

Data from ChEMBL 36 via Core Engine