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Compound Detail

CHEMBL98386

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O=c1c2ccccc2sn1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98386
Phase Preclinical
Structure Type MOL
InChI Key XZZLYYYXSWYYKL-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

261.7
MW (Da)
3.71
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8ClNOS
MW 261.73
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.34

Activity Summary

IC50 11 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.41 6.41 390.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.04 6.04 920.0 1
Hexokinase
CHEMBL1741201
 IC50 5.96 5.96 1100.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.72 5.665 1900.0 2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.55 5.0267 2830.0 3
Bos taurus
CHEMBL613489
 IC50 5.44 5.44 3600.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.98 4.98 10500.0 1
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.45 4.45 35600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 390.0 nM 6.41 Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... 34798775
Plasmodium falciparum IC50 = 920.0 nM 6.04 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 af... 28159413
Hexokinase IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -
Mannose-6-phosphate isomerase IC50 = 1900.0 nM 5.72 Inhibition of human purified phosphomannose isomerase 21539312
Mannose-6-phosphate isomerase IC50 = 2450.0 nM 5.61 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 2830.0 nM 5.55 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Bos taurus IC50 = 3600.0 nM 5.44 In vitro ability to inhibit cartilage breakdown by using 1L-1beta stimulated bov... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 10500.0 nM 4.98 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 17100.0 nM 4.77 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 17200.0 nM 4.76 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Phosphomannomutase 2 IC50 = 35600.0 nM 4.45 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -

Literature References

PubMed DOI Target Context # Activities
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus aureus 28
28159413 10.1016/j.bmcl.2017.01.027 Staphylococcus aureus 4
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecalis 2
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1
- 10.1016/S0960-894X(01)80782-4 Bos taurus 1
28159413 10.1016/j.bmcl.2017.01.027 Candida parapsilosis 1
28159413 10.1016/j.bmcl.2017.01.027 Aspergillus fumigatus 1
28159413 10.1016/j.bmcl.2017.01.027 Trichophyton mentagrophytes 1
28159413 10.1016/j.bmcl.2017.01.027 Sporothrix schenckii 1
28159413 10.1016/j.bmcl.2017.01.027 Cryptococcus neoformans 1
28159413 10.1016/j.bmcl.2017.01.027 Candida albicans 1
28159413 10.1016/j.bmcl.2017.01.027 Klebsiella pneumoniae 1
28159413 10.1016/j.bmcl.2017.01.027 Pseudomonas aeruginosa 1
28159413 10.1016/j.bmcl.2017.01.027 Escherichia coli 1
27073054 10.1016/j.bmc.2016.03.060 Mycolicibacterium smegmatis 1
27073054 10.1016/j.bmc.2016.03.060 Listeria monocytogenes 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecium 1
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus epidermidis 1
21539312 10.1021/jm101401a Phosphomannomutase 2 1

Data from ChEMBL 36 via Core Engine