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Compound Detail

CHEMBL3105076

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Nc1ncnc2[nH]c(C(F)(F)F)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105076
Phase Preclinical
Structure Type MOL
InChI Key LMWFSHBVFKCMHW-UHFFFAOYSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

203.1
MW (Da)
0.95
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H4F3N5
MW 203.13
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.87

Activity Summary

IC50 7 meas. best 5.66
Ki 2 meas. best 4.96
Kd 1 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL5118
 IC50 5.66 5.07 2200.0 3
Unchecked
CHEMBL612545
 IC50 5.21 5.0433 6200.0 3
Replicase polyprotein 1ab
CHEMBL5118
 Ki 4.96 4.96 11100.0 2
Replicase polyprotein 1ab
CHEMBL5118
 Kd 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 2200.0 nM 5.66 Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... 24332657
Unchecked IC50 = 6200.0 nM 5.21 Inhibition of MERS CoV papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as s... 33618158
Unchecked IC50 = 10900.0 nM 4.96 Inhibition of SARS coronavirus PL-protease 24332657
Unchecked IC50 = 10900.0 nM 4.96 Inhibition of SARS CoV papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as s... 33618158
Replicase polyprotein 1ab Ki = 11100.0 nM 4.96 Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGF... 24332657
Replicase polyprotein 1ab Ki = 11100.0 nM 4.96 Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGF... 24332657
Replicase polyprotein 1ab IC50 = 13900.0 nM 4.86 Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... 24332657
Replicase polyprotein 1ab IC50 = 20400.0 nM 4.69 Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... 24332657
Replicase polyprotein 1ab Kd = 21300.0 nM 4.67 Binding affinity to SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QX... 24332657

Literature References

PubMed DOI Target Context # Activities
24332657 10.1016/j.bmc.2013.11.041 Replicase polyprotein 1ab 7
28626524 10.1021/acsmedchemlett.7b00084 Tyrosine-protein kinase ABL1 2
33618158 10.1016/j.ejmech.2021.113294 Unchecked 2
24332657 10.1016/j.bmc.2013.11.041 Unchecked 1

Data from ChEMBL 36 via Core Engine