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

CHEMBL1458891

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
Cc1ccc(C2=NC(=O)/C(=C/c3cc(O)c(O)c(Br)c3)S2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1458891
Phase Preclinical
Structure Type MOL
InChI Key MUQKQSJCEVWZCU-ZSOIEALJSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.3
MW (Da)
4.23
ALogP
4
HBA
2
HBD
69.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12BrNO3S
MW 390.26
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.51

Activity Summary

IC50 8 meas. best 6.92
EC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 6.92 6.92 120.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.12 6.12 767.1 1
Genome polyprotein
CHEMBL5980
 IC50 5.53 5.53 2940.0 5
dengue virus type 2
CHEMBL613966
 EC50 5.16 5.16 6900.0 2
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 120.0 nM 6.92 Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preinc... 28268139
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 767.07 nM 6.12 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Genome polyprotein IC50 = 2940.0 nM 5.53 Inhibition of DENV2 NS2B-NS3 serine protease expressed using Benzoyl-Nle-Lys-Arg... 31128447
Genome polyprotein IC50 = 2940.0 nM 5.53 Inhibition of Dengue Virus 1 recombinant NS2B-NS3 protease expressed in Escheric... 34601454
Genome polyprotein IC50 = 2940.0 nM 5.53 Inhibition of Dengue Virus 2 recombinant NS2B-NS3 protease expressed in Escheric... 34601454
Genome polyprotein IC50 = 2940.0 nM 5.53 Inhibition of Dengue Virus 3 recombinant NS2B-NS3 protease expressed in Escheric... 34601454
Genome polyprotein IC50 = 2940.0 nM 5.53 Inhibition of Dengue Virus 4 recombinant NS2B-NS3 protease expressed in Escheric... 34601454
dengue virus type 2 EC50 = 6900.0 nM 5.16 Antiviral activity against DENV2 infected in BHK-21 cells assessed as viral repl... 31128447
dengue virus type 2 EC50 = 6900.0 nM 5.16 Antiviral activity against Dengue virus 2 infected in BHK-21 cells by plaque ass... 34601454
Unchecked IC50 = 11030.0 nM 4.96 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -

Literature References

PubMed DOI Target Context # Activities
34601454 10.1016/j.bmc.2021.116415 Genome polyprotein 4
28268139 10.1016/j.bmcl.2017.02.060 Tyrosine-protein kinase SYK 2
31128447 10.1016/j.ejmech.2019.05.010 Genome polyprotein 1
31128447 10.1016/j.ejmech.2019.05.010 dengue virus type 2 1
34601454 10.1016/j.bmc.2021.116415 dengue virus type 2 1

Data from ChEMBL 36 via Core Engine