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Compound Detail

CHEMBL4544405

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Cn1c(=O)c2c(nc(NN=C3C(=O)NC(=O)NC3=O)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544405
Phase Preclinical
Structure Type MOL
InChI Key BETBIKCJYWBSKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
-2.90
ALogP
11
HBA
3
HBD
161.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N8O5
MW 348.28
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

Kd 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4295557
 Kd 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Kd = 7600.0 nM 5.12 Binding affinity to MERS-CoV papain-like protease by SPR analysis 30940566

Literature References

PubMed DOI Target Context # Activities
30940566 10.1016/j.bmc.2019.03.050 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine