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Compound Detail

CHEMBL121305

DELTA-TOCOTRIENOL
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CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121305
Name DELTA-TOCOTRIENOL
Phase Preclinical
Structure Type MOL
InChI Key ODADKLYLWWCHNB-LDYBVBFYSA-N
4
Targets
9
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
7.98
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H40O2
MW 396.62
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 2.22

Activity Summary

IC50 9 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 5.098 3000.0 5
Plasmodium falciparum
CHEMBL364
 IC50 5.28 5.28 5300.0 1
MCF7
CHEMBL387
 IC50 4.81 4.81 15500.0 1
A2780
CHEMBL614004
 IC50 4.71 4.71 19700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10314.0 ng.hr.mL-1 Mus musculus
AUC 32804.0 ng.hr.mL-1 Mus musculus
AUC 33456.0 ng.hr.mL-1 Mus musculus
CL 5260.0 mL.min-1.g-1 Mus musculus
CL 24.92 mL.min-1.kg-1 Mus musculus
Cmax 2042.26 nM Mus musculus
Ke 0.0721 /hr Mus musculus
T1/2 1.778 hr Mus musculus
Tmax 1.0 hr Mus musculus
Vd 20.7 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Cytotoxicity against mouse +SA cells after 24 hrs by MTT assay 20943398
Plasmodium falciparum IC50 = 5300.0 nM 5.28 Antiplasmodial activity against Plasmodium falciparum Dd2 assessed as reduction ... 30354100
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Antiproliferative activity against mouse +SA mammary epithelial cells after 4 da... 18177013
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Antiproliferative activity against mouse +SA cells assessed as cell viability af... 18630962
NON-PROTEIN TARGET IC50 = 14800.0 nM 4.83 Antiinflammatory activity in human neutrophils assessed as inhibition of fMet-Le... 19203247
NON-PROTEIN TARGET IC50 = 15120.0 nM 4.82 Antiinflammatory activity in human neutrophils assessed as inhibition of fMet-Le... 19203247
MCF7 IC50 = 15500.0 nM 4.81 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 20022507
A2780 IC50 = 19700.0 nM 4.71 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 30354100

Literature References

PubMed DOI Target Context # Activities
32291146 10.1016/j.bmc.2020.115498 ADMET 13
1433170 10.1021/jm00098a002 Rattus norvegicus 7
1433170 10.1021/jm00098a002 Gallus gallus 4
21955455 10.1016/j.bmc.2011.08.050 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
32291146 10.1016/j.bmc.2020.115498 Mus musculus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
32160459 10.1021/acs.jmedchem.0c00012 Nuclear receptor subfamily 1 group I member 2 2
20022507 10.1016/j.bmc.2009.11.054 MCF7 2
19203247 10.1021/np8006364 NON-PROTEIN TARGET 2
1433170 10.1021/jm00098a002 HepG2 2
20022507 10.1016/j.bmc.2009.11.054 MDA-MB-231 1
20943398 10.1016/j.bmc.2010.09.009 NON-PROTEIN TARGET 1
21955455 10.1016/j.bmc.2011.08.050 Radical scavenging activity 1
23274571 10.1016/j.ejmech.2012.11.012 MDA-MB-231 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
32160459 10.1021/acs.jmedchem.0c00012 Oxysterols receptor LXR-beta 1
30354100 10.1021/acs.jnatprod.8b00379 Plasmodium falciparum 1
18630962 10.1021/np800208k NON-PROTEIN TARGET 1
18177013 10.1021/np0704351 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine