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Compound Detail

CHEMBL3640417

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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C=O)NC(=O)NC1=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3640417
Phase Preclinical
Structure Type MOL
InChI Key CEYGEGGSWNVPPZ-JOCHJYFZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
1.09
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O5
MW 403.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.03
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 6.03 6.03 936.0 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 = 936.0 nM 6.03 Inhibition Assay: Inhibition assay using TNF-alpha. -

Data from ChEMBL 36 via Core Engine