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Compound Detail

CHEMBL1364817

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COC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1364817
Phase Preclinical
Structure Type MOL
InChI Key SWJOESNSXLHYOH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.02
ALogP
7
HBA
1
HBD
101.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O4S
MW 500.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.87

Activity Summary

IC50 4 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.26 4.9867 5530.0 3
H9c2
CHEMBL614576
 IC50 5.05 5.05 8818.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5530.0 nM 5.26 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 8818.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 14738.0 nM 4.83 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine