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Compound Detail

CHEMBL1488760

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CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1488760
Phase Preclinical
Structure Type MOL
InChI Key MSLAPUVHAQOMIR-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

567.5
MW (Da)
7.30
ALogP
8
HBA
0
HBD
70.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H16Cl2N2O4S2
MW 567.48
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.07

Activity Summary

EC50 8 meas. best 6.87
IC50 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.87 6.408 134.0 5
BJ
CHEMBL614358
 EC50 6.7 5.945 201.0 2
Unchecked
CHEMBL612545
 IC50 5.87 5.3733 1350.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 134.0 nM 6.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 201.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 360.0 nM 6.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 444.0 nM 6.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 578.0 nM 6.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 716.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked IC50 = 1350.0 nM 5.87 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 1930.0 nM 5.71 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
BJ EC50 = 6474.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 28700.0 nM 4.54 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -

Data from ChEMBL 36 via Core Engine