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Compound Detail

CHEMBL1579258

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COCCn1c(C)cc(C2=NN=C(Nc3ccccc3F)SC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1579258
Phase Preclinical
Structure Type MOL
InChI Key DHXSHESWLZVTEU-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.81
ALogP
6
HBA
1
HBD
50.9
PSA (Ų)
0.88
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 C18H21FN4OS
MW 360.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.24

Activity Summary

IC50 6 meas. best 6.86
EC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.86 5.358 137.0 5
Unchecked
CHEMBL612545
 EC50 5.89 5.5833 1299.0 3
MDM2-MDMX
CHEMBL4106123
 IC50 5.88 5.88 1330.0 1
Nucleic Acid
CHEMBL345
 EC50 5.52 5.52 3040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 137.0 nM 6.86 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 493.0 nM 6.31 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked EC50 = 1299.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
MDM2-MDMX IC50 = 1330.0 nM 5.88 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked EC50 = 1685.0 nM 5.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Nucleic Acid EC50 = 3040.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Unchecked EC50 = 8182.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 17900.0 nM 4.75 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 20700.0 nM 4.68 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 64300.0 nM 4.19 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine