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Compound Detail

CHEMBL145833

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145833
Phase Preclinical
Structure Type MOL
InChI Key YRUPFXOYFDKGAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
0.93
ALogP
5
HBA
3
HBD
120.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O5
MW 312.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.45

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus A protease
CHEMBL2857
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus A protease Ki = 4.0 nM 8.4 Inhibition of human rhinovirus 3C protease 8978838

Literature References

PubMed DOI Target Context # Activities
8978838 10.1021/jm960603e HeLa 2
8978838 10.1021/jm960603e Human rhinovirus A protease 1

Data from ChEMBL 36 via Core Engine