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Compound Detail

CHEMBL2206434

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C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206434
Phase Preclinical
Structure Type MOL
InChI Key NLZBDTSRJVCTCF-QCZZGDTMSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.81
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.77

Activity Summary

IC50 3 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 5.19 5.19 6400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 5.07 8500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 6400.0 nM 5.19 Antiviral activity against Coxsackievirus B3 infected in African green monkey Ve... 26110443
NON-PROTEIN TARGET IC50 = 8500.0 nM 5.07 Antiinflammatory activity in C57BL6/J mouse BV2 cells assessed as inhibition of ... 26110443
NON-PROTEIN TARGET IC50 = 8600.0 nM 5.07 Antiviral activity against Influenza A virus (A/FM/1/47(H1N1)) infected in MDCK ... 26110443

Literature References

PubMed DOI Target Context # Activities
22985027 10.1021/jm301064b NON-PROTEIN TARGET 5
26110443 10.1021/np500951s NON-PROTEIN TARGET 2
26110443 10.1021/np500951s Unchecked 2
22985027 10.1021/jm301064b HL-60 1
26110443 10.1021/np500951s Coxsackievirus B3 1
26110443 10.1021/np500951s Vero 1
26110443 10.1021/np500951s MDCK 1
26110443 10.1021/np500951s Mus musculus 1

Data from ChEMBL 36 via Core Engine