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Compound Detail

CHEMBL3642528

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COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642528
Phase Preclinical
Structure Type MOL
InChI Key WXCVOHBWBOAZLS-HXUWFJFHSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
0.81
ALogP
5
HBA
2
HBD
100.6
PSA (Ų)
0.59
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 C20H15FN4O4
MW 394.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 6.87
Ki 1 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 Ki 9.96 9.96 0.1 1
Tumor necrosis factor
CHEMBL1825
 IC50 6.87 6.87 134.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor Ki = 0.11 nM 9.96 Inhibition Assay: Inhibition assay using TNF-alpha. -
Tumor necrosis factor IC50 = 134.0 nM 6.87 Inhibition Assay: Inhibition assay using TNF-alpha. -

Data from ChEMBL 36 via Core Engine