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Compound Detail

CHEMBL3213449

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COc1ccc(-n2c(SCC(=O)/C(C#N)=C(\C)N)nc3ccccc3c2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3213449
Phase Preclinical
Structure Type MOL
InChI Key MUIONQHLCANOCT-DTQAZKPQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.82
ALogP
9
HBA
1
HBD
120.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O4S
MW 436.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2620.0 nM 5.58 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -

Data from ChEMBL 36 via Core Engine