Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL359788

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359788
Phase Preclinical
Structure Type MOL
InChI Key LSGOTAXPWMCUCK-RYUDHWBXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
0.42
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.81
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 C14H16N2O3
MW 260.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.02

Activity Summary

IC50 3 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spodoptera exigua
CHEMBL613321
 IC50 4.42 4.42 37710.0 1
Phenol oxidase
CHEMBL2366412
 IC50 4.37 4.37 42480.0 1
Unchecked
CHEMBL612545
 IC50 4.32 4.32 47790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spodoptera exigua IC50 = 37710.0 nM 4.42 Inhibition of immune responses in Spodoptera exigua fifth-instar larvae assessed... 22447611
Phenol oxidase IC50 = 42480.0 nM 4.37 Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-ins... 22447611
Unchecked IC50 = 47790.0 nM 4.32 Inhibition of PLA2 in hemocytes of Spodoptera exigua fifth-instar larvae using p... 22447611

Literature References

PubMed DOI Target Context # Activities
26988307 10.1016/j.bmcl.2016.03.030 HUVEC 8
26988307 10.1016/j.bmcl.2016.03.030 Mus musculus 4
21848266 10.1021/np100902f NON-PROTEIN TARGET 3
15509170 10.1021/jm049940a Saccharomyces cerevisiae 2
19637889 10.1021/np800745r C-C chemokine receptor type 2 2
22447611 10.1128/aem.00301-12 Phenol oxidase 2
22447611 10.1128/aem.00301-12 Unchecked 2
22447611 10.1128/aem.00301-12 Plutella xylostella 2
35724567 10.1016/j.ejmech.2022.114513 Pseudomonas aeruginosa 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
22447611 10.1128/aem.00301-12 Spodoptera exigua 1
19637889 10.1021/np800745r ADMET 1
19943625 10.1021/np900483g Radical scavenging activity 1
7517439 10.1021/np50106a005 Substance-P receptor 1
8882433 10.1021/np960095b Staphylococcus aureus 1
8882433 10.1021/np960095b Micrococcus luteus 1
8882433 10.1021/np960095b Bacillus cereus 1

Data from ChEMBL 36 via Core Engine