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Compound Detail

CHEMBL1557763

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COc1cc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)nc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1557763
Phase Preclinical
Structure Type MOL
InChI Key AVTUXRNTOYEFIB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
4.27
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.57
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 C22H20ClN3O5
MW 441.87
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.53 5.195 2960.0 2
H9c2
CHEMBL614576
 IC50 5.06 5.06 8669.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2960.0 nM 5.53 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 8669.0 nM 5.06 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 13830.0 nM 4.86 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine