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Compound Detail

CHEMBL210497

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COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210497
Phase Preclinical
Structure Type MOL
InChI Key MFBIUOFKXQKEGQ-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
2.11
ALogP
9
HBA
3
HBD
168.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N5O5S2
MW 471.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.16

Activity Summary

IC50 4 meas. best 4.4
Kd 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 4.42 4.42 38400.0 1
Replicase polyprotein 1a
CHEMBL3927
 IC50 4.4 4.395 40000.0 2
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 4.37 4.37 42400.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 4.25 4.25 56400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Kd = 38400.0 nM 4.42 Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331... 23628333
Replicase polyprotein 1a IC50 = 40000.0 nM 4.4 Inhibition of SARS coronavirus 3C-like protease 16759091
Replicase polyprotein 1a IC50 = 40738.03 nM 4.39 Inhibition of SARS coronavirus 3C-like protease 16759091
L-lactate dehydrogenase A chain IC50 = 42400.0 nM 4.37 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase B chain IC50 = 56400.0 nM 4.25 Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expr... 23628333

Literature References

PubMed DOI Target Context # Activities
16759091 10.1021/jm050852f Replicase polyprotein 1a 2
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase A chain 2
23628333 10.1016/j.bmcl.2013.04.001 No relevant target 1
23628333 10.1016/j.bmcl.2013.04.001 Liver microsomes 1
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase B chain 1

Data from ChEMBL 36 via Core Engine