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Compound Detail

CHEMBL46198

ARAGILAMIDE
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CCC(C)CC(C(=O)N/C=C\c1c[nH]c2ccccc12)N(C)Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46198
Name ARAGILAMIDE
Phase Preclinical
Structure Type MOL
InChI Key WLLVVSXRRHFJGE-YPKPFQOOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.90
ALogP
3
HBA
3
HBD
68.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O2
MW 405.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.40

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 11000.0 nM 4.96 Antioxidant activity against TPA-induced ROS production in human HL60 cells by 2... 12762791

Literature References

PubMed DOI Target Context # Activities
10937728 10.1016/s0960-894x(00)00305-x HCT-116 1
12762791 10.1021/np0204038 HL-60 1

Data from ChEMBL 36 via Core Engine