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Compound Detail

CHEMBL1522344

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COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1522344
Phase Preclinical
Structure Type MOL
InChI Key PYPPZIWEEZEBBL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.41
ALogP
9
HBA
1
HBD
114.2
PSA (Ų)
0.42
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 C25H21N3O7
MW 475.46
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.06

Activity Summary

IC50 3 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDM2-MDMX
CHEMBL4106123
 IC50 5.41 5.41 3910.0 1
Unchecked
CHEMBL612545
 IC50 5.41 5.14 3869.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3869.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
MDM2-MDMX IC50 = 3910.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -

Data from ChEMBL 36 via Core Engine