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Compound Detail

CHEMBL421000

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421000
Phase Preclinical
Structure Type MOL
InChI Key CRUJGPSCCJNSEA-IRXDYDNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
1.45
ALogP
6
HBA
2
HBD
118.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N2O6S
MW 412.51
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 4.41 4.41 39300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 39300.0 nM 4.41 Antiviral activity against human rhinovirus-14 in HeLa cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00537-9 Human rhinovirus sp. 1
- 10.1016/S0960-894X(96)00537-9 HeLa 1

Data from ChEMBL 36 via Core Engine