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Compound Detail

CHEMBL1342070

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COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)nc(C)n3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1342070
Phase Preclinical
Structure Type MOL
InChI Key FKZFFDBDALLXPR-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

521.7
MW (Da)
2.33
ALogP
9
HBA
1
HBD
97.0
PSA (Ų)
0.43
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 C28H39N7O3
MW 521.67
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.68

Activity Summary

IC50 3 meas. best 5.03
EC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.51 5.51 3088.0 1
MDM2-MDMX
CHEMBL4106123
 IC50 5.03 5.03 9380.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.89 10600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3088.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
MDM2-MDMX IC50 = 9380.0 nM 5.03 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 15465.0 nM 4.81 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -

Data from ChEMBL 36 via Core Engine