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Compound Detail

CHEMBL3751960

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COc1cc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3751960
Phase Preclinical
Structure Type MOL
InChI Key XRSDOUSWFNOFRR-DEGBXGGYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.64
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24O5
MW 380.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.01

Activity Summary

IC50 5 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 5.23 5.23 5900.0 1
SW-620
CHEMBL612262
 IC50 5.07 5.07 8600.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.97 10600.0 1
MCF7
CHEMBL387
 IC50 4.94 4.94 11600.0 1
NHDF
CHEMBL614200
 IC50 4.84 4.84 14300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 5900.0 nM 5.23 Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay 30138803
SW-620 IC50 = 8600.0 nM 5.07 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 30138803
Unchecked IC50 = 10600.0 nM 4.97 Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay 30138803
MCF7 IC50 = 11600.0 nM 4.94 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30138803
NHDF IC50 = 14300.0 nM 4.84 Cytotoxicity against NHDF after 72 hrs by MTT assay 30138803

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00113G RAW264.7 2
30138803 10.1016/j.ejmech.2018.08.039 SW-620 2
30138803 10.1016/j.ejmech.2018.08.039 A549 2
30138803 10.1016/j.ejmech.2018.08.039 Unchecked 2
30138803 10.1016/j.ejmech.2018.08.039 HT-1080 2
30138803 10.1016/j.ejmech.2018.08.039 MCF7 2
- 10.1039/C5MD00113G ADMET 1
30138803 10.1016/j.ejmech.2018.08.039 NHDF 1

Data from ChEMBL 36 via Core Engine