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Compound Detail

CHEMBL1723414

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CC(=O)c1ccc(-c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1723414
Phase Preclinical
Structure Type MOL
InChI Key LEQMFNBRSQWLGA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.92
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N3O3S
MW 389.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.83

Activity Summary

IC50 6 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.8 5.186 1570.0 5
MDM2-MDMX
CHEMBL4106123
 IC50 5.4 5.4 3970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1570.0 nM 5.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
MDM2-MDMX IC50 = 3970.0 nM 5.4 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 4850.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 5780.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 5910.0 nM 5.23 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 44676.0 nM 4.35 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine