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Compound Detail

CHEMBL5291312

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Cc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(C)c2)ccc1N/N=C1\C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5291312
Phase Preclinical
Structure Type MOL
InChI Key LIRUWPZKVZZTHC-DBMXBCQFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

872.9
MW (Da)
3.48
ALogP
16
HBA
8
HBD
352.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H28N6O14S4
MW 872.89
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 6.7
Ki 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.14 7.14 73.0 1
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 73.0 nM 7.14 Inhibition of SARS CoV N-terminal his-tagged Main protease using Dabcyl-KTSAVLQS... 34798775
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

Data from ChEMBL 36 via Core Engine