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Compound Detail

CHEMBL2181470

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COC(=O)CCC1CN(C)c2cccc(O)c21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181470
Phase Preclinical
Structure Type MOL
InChI Key ULAIJLMIJQAACT-UHFFFAOYSA-N
Parent Compound CHEMBL2220513
Active Moiety CHEMBL2220513
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.88
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.81
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 C13H18ClNO3
MW 271.74
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 450.0 nM 6.35 Antioxidant activity assessed as scavenging of glucose oxidase-generated H2O2 an... 23151013

Literature References

PubMed DOI Target Context # Activities
23151013 10.1021/jm301411g NON-PROTEIN TARGET 2
23151013 10.1021/jm301411g Radical scavenging activity 1
23151013 10.1021/jm301411g No relevant target 1

Data from ChEMBL 36 via Core Engine