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Compound Detail

CHEMBL221899

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CCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221899
Phase Preclinical
Structure Type MOL
InChI Key TUGAUFMQYWZJAB-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
6.51
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H34O2
MW 318.50
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.02

Activity Summary

IC50 3 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.45 4.45 35400.0 1
MCF7
CHEMBL387
 IC50 4.43 4.43 37100.0 1
SF-268
CHEMBL613977
 IC50 4.41 4.41 39200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 35400.0 nM 4.45 Cytotoxicity against human NCI-H460 cells 17243726
MCF7 IC50 = 37100.0 nM 4.43 Cytotoxicity against human MCF7 cells 17243726
SF-268 IC50 = 39200.0 nM 4.41 Cytotoxicity against human SF268 cells 17243726

Literature References

PubMed DOI Target Context # Activities
17243726 10.1021/np0605687 MCF7 1
17243726 10.1021/np0605687 NCI-H460 1
17243726 10.1021/np0605687 SF-268 1

Data from ChEMBL 36 via Core Engine