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Compound Detail

CHEMBL374437

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Oc1cc(O)c2c(c1)CCCCCCCCCCCCCCc1cc(O)c-2c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374437
Phase Preclinical
Structure Type MOL
InChI Key HKKBXNLYXSFUFL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
6.96
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H36O4
MW 412.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.05

Activity Summary

IC50 3 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.64 4.64 22800.0 1
SF-268
CHEMBL613977
 IC50 4.56 4.56 27700.0 1
MCF7
CHEMBL387
 IC50 4.54 4.54 28600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 22800.0 nM 4.64 Cytotoxicity against human NCI-H460 cells 17243726
SF-268 IC50 = 27700.0 nM 4.56 Cytotoxicity against human SF268 cells 17243726
MCF7 IC50 = 28600.0 nM 4.54 Cytotoxicity against human MCF7 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