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Compound Detail

CHEMBL448798

CYMOPOL
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CC(C)=CCC/C(C)=C/Cc1cc(O)c(Br)cc1O

Basic Information

ChEMBL ID CHEMBL448798
Name CYMOPOL
Phase Preclinical
Structure Type MOL
InChI Key IUFDABCKTYWJDR-KPKJPENVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

325.2
MW (Da)
5.10
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H21BrO2
MW 325.25
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 2.12

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 4000.0 nM 5.4 Antioxidant activity against TPA-induced ROS production in human HL60 cells by 2... 12762791

Literature References

PubMed DOI Target Context # Activities
2691635 10.1021/np50065a028 Salmonella typhimurium 2
1479376 10.1021/np50089a002 Salmonella typhimurium 2
12762791 10.1021/np0204038 HL-60 1
12762791 10.1021/np0204038 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine