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Compound Detail

CHEMBL1867718

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CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1867718
Phase Preclinical
Structure Type MOL
InChI Key ASBMCXDLHCOJMR-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.81
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.33
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 C23H20N4O4S
MW 448.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.09 4.91 8180.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8180.0 nM 5.09 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 18000.0 nM 4.75 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine