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Compound Detail

CHEMBL1461661

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O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1461661
Phase Preclinical
Structure Type MOL
InChI Key RETLJHJSLJBNPL-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
5.90
ALogP
3
HBA
3
HBD
62.4
PSA (Ų)
0.27
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 C17H14Cl5N3O2S
MW 501.65
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 6.13
EC50 4 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 IC50 6.13 5.805 740.0 4
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.78 5.78 1652.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.6 5.56 2502.0 2
Mu-type opioid receptor
CHEMBL233
 IC50 5.07 5.07 8430.0 1
Streptococcus
CHEMBL612313
 EC50 4.75 4.75 17961.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.2 4.2 63000.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 740.0 nM 6.13 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Kappa-type opioid receptor IC50 = 1150.0 nM 5.94 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -
Streptococcus sp. 'group A' EC50 = 1652.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Kappa-type opioid receptor IC50 = 2045.0 nM 5.69 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Streptokinase A EC50 = 2502.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 3014.0 nM 5.52 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Kappa-type opioid receptor IC50 = 3480.0 nM 5.46 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Mu-type opioid receptor IC50 = 8430.0 nM 5.07 PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image... -
Streptococcus EC50 = 17961.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 63000.0 nM 4.2 PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce... -
Dual specificity protein phosphatase 3 IC50 = 90000.0 nM 4.05 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -

Data from ChEMBL 36 via Core Engine