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Compound Detail

CHEMBL508326

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CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508326
Phase Preclinical
Structure Type MOL
InChI Key SZJNCZMRZAUNQT-IUCAKERBSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

210.3
MW (Da)
0.52
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H18N2O2
MW 210.28
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.04

Activity Summary

EC50 1 meas. best 4.95
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dengue virus
CHEMBL613757
 EC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dengue virus EC50 = 11200.0 nM 4.95 Antiviral activity against dengue virus 31128447

Literature References

PubMed DOI Target Context # Activities
22356736 10.1016/j.bmc.2012.01.050 NON-PROTEIN TARGET 3
30528685 10.1016/j.bmc.2018.11.042 Streptococcus mutans 2
30528685 10.1016/j.bmc.2018.11.042 Enterococcus faecalis 1
37506055 10.1021/acs.jnatprod.3c00193 Candida albicans 1
37506055 10.1021/acs.jnatprod.3c00193 Cryptococcus neoformans 1
35724567 10.1016/j.ejmech.2022.114513 Serratia marcescens 1
35724567 10.1016/j.ejmech.2022.114513 Staphylococcus epidermidis 1
35724567 10.1016/j.ejmech.2022.114513 Listeria monocytogenes 1
31128447 10.1016/j.ejmech.2019.05.010 Dengue virus 1
30528685 10.1016/j.bmc.2018.11.042 Porphyromonas gingivalis 1
30528685 10.1016/j.bmc.2018.11.042 Fusobacterium nucleatum 1
8882433 10.1021/np960095b Bacillus cereus 1
26099531 10.1016/j.bmcl.2015.06.010 Escherichia coli 1
26099531 10.1016/j.bmcl.2015.06.010 Bacillus subtilis 1
26099531 10.1016/j.bmcl.2015.06.010 Staphylococcus aureus 1
40028 10.1021/jm00194a009 Mus musculus 1
7517439 10.1021/np50106a005 Substance-P receptor 1
8882433 10.1021/np960095b Staphylococcus aureus 1
8882433 10.1021/np960095b Micrococcus luteus 1

Data from ChEMBL 36 via Core Engine