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Compound Detail

CHEMBL1894456

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COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1894456
Phase Preclinical
Structure Type MOL
InChI Key UYFMLEJSUVBSLW-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.01
ALogP
6
HBA
2
HBD
101.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O4S
MW 450.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.39

Activity Summary

IC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.17 5.03 6830.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6830.0 nM 5.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 7840.0 nM 5.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 15400.0 nM 4.81 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine