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Compound Detail

CHEMBL497141

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O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497141
Phase Preclinical
Structure Type MOL
InChI Key YPFWNRLSYPAVJB-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.18
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.57
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 C15H10N4O2
MW 278.27
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.13

Activity Summary

IC50 4 meas. best 8.12
Ki 4 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1a
CHEMBL3927
 Ki 8.12 8.12 7.5 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 8.12 8.12 7.5 1
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 8.12 8.12 7.5 1
Replicase polyprotein 1ab
CHEMBL5118
 Ki 8.12 8.12 7.5 1
Unchecked
CHEMBL612545
 Ki 8.12 8.12 7.5 1
SARS-CoV
CHEMBL4303836
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 7.5 nM 8.12 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... 37659195
Replicase polyprotein 1a Ki = 7.5 nM 8.12 Inhibition of SARS coronavirus Chymotrypsin-like protease 23747811
Unchecked Ki = 7.5 nM 8.12 Binding affinity to SARS CoV N-terminal his-tagged Main protease using Dabcyl-KT... 34798775
Replicase polyprotein 1ab Ki = 7.5 nM 8.12 Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans as subst... 26878082
Replicase polyprotein 1ab Ki = 7.5 nM 8.12 Binding affinity to SARS-CoV-1 MPro assessed as inhibition constant 36857133
SARS-CoV IC50 = 200.0 nM 6.7 Antiviral activity against SARS-CoV Urbani in african green monkey Vero E6 cells... 18796354
Unchecked IC50 = 200.0 nM 6.7 Inhibition of Human coronavirus 3-chymotrypsin-like protease 30286952
Unchecked IC50 = 200.0 nM 6.7 Inhibition of SARS CoV N-terminal his-tagged Main protease using Dabcyl-KTSAVLQS... 34798775

Literature References

PubMed DOI Target Context # Activities
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 2
18796354 10.1016/j.bmcl.2008.08.082 Replicase polyprotein 1a 1
18796354 10.1016/j.bmcl.2008.08.082 SARS-CoV 1
23747811 10.1016/j.ejmech.2013.05.005 Replicase polyprotein 1a 1
30286952 10.1016/j.bmcl.2018.09.019 Unchecked 1
26878082 10.1021/acs.jmedchem.5b01461 Replicase polyprotein 1ab 1
36857133 10.1021/acs.jmedchem.2c01229 Replicase polyprotein 1ab 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine