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Compound Detail

CHEMBL3754716

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CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754716
Phase Preclinical
Structure Type MOL
InChI Key XLUZUHKYTNQIGF-PMPJFHHKSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
7.67
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34O5
MW 474.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.49

Activity Summary

IC50 10 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.94 5.9267 1150.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.31 5.0867 4880.0 3
HT-29
CHEMBL384
 IC50 4.83 4.82 14900.0 2
No relevant target
CHEMBL2362975
 IC50 4.62 4.615 23990.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 1150.0 nM 5.94 Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay -
SW480 IC50 = 1150.0 nM 5.94 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 36155355
SW480 IC50 = 1260.0 nM 5.9 Antiproliferative activity against human SW480 cells after 72 hrs by MTT assay -
NON-PROTEIN TARGET IC50 = 4880.0 nM 5.31 Antiproliferative activity against human DLD1 cells after 48 hrs by MTT assay -
NON-PROTEIN TARGET IC50 = 6860.0 nM 5.16 Antiproliferative activity against human DLD1 cells after 72 hrs by MTT assay -
HT-29 IC50 = 14900.0 nM 4.83 Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay -
HT-29 IC50 = 15400.0 nM 4.81 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay -
NON-PROTEIN TARGET IC50 = 16150.0 nM 4.79 Antiproliferative activity against human DLD1 cells after 24 hrs by MTT assay -
No relevant target IC50 = 23990.0 nM 4.62 Antioxidant activity assessed as ABTS radical scavenging activity after 6 mins b... -
No relevant target IC50 = 24590.0 nM 4.61 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00163C SW480 22
- 10.1039/C5MD00163C HT-29 3
- 10.1039/C5MD00163C NON-PROTEIN TARGET 3
- 10.1039/C5MD00163C No relevant target 2
- 10.1039/C5MD00163C ADMET 2
- 10.1039/C5MD00163C HepG2 1
36155355 10.1016/j.ejmech.2022.114733 SW480 1

Data from ChEMBL 36 via Core Engine