Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1416769

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1416769
Phase Preclinical
Structure Type MOL
InChI Key UXMOYMUVFYRMJA-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.2
MW (Da)
5.25
ALogP
3
HBA
3
HBD
62.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl4N3O2S
MW 467.21
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.51

Activity Summary

EC50 7 meas. best 5.75
IC50 3 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.75 5.58 1779.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.45 5.45 3593.0 1
Streptococcus
CHEMBL612313
 EC50 5.23 5.23 5921.0 1
HL-60
CHEMBL383
 EC50 5.08 5.08 8300.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 4.91 4.91 12300.0 1
Unchecked
CHEMBL612545
 EC50 4.71 4.71 19613.0 2
Delta-type opioid receptor
CHEMBL236
 IC50 4.61 4.61 24400.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1779.0 nM 5.75 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3593.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 3916.0 nM 5.41 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus EC50 = 5921.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
HL-60 EC50 = 8300.0 nM 5.08 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 33246106
Kappa-type opioid receptor IC50 = 12300.0 nM 4.91 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Unchecked EC50 = 19613.0 nM 4.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 19732.0 nM 4.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Delta-type opioid receptor IC50 = 24400.0 nM 4.61 PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 87000.0 nM 4.06 PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce... -

Literature References

PubMed DOI Target Context # Activities
33246106 10.1016/j.bmcl.2020.127711 HL-60 1

Data from ChEMBL 36 via Core Engine