General
Preferred name
THYMOQUINONE
Synonyms
NSC 2228 ()
Thymoquinon ()
P-cymene-2,5-dione ()
p-Mentha-3,6-diene-2,5-dione ()
NSC-2228 ()
P&D ID
PD001949
CAS
490-91-5
73940-92-8
Tags
available
covalent binder
drug candidate
Drug indication
Immunodeficiency
Polycystic ovarian syndrome
Drug Status
investigational
Max Phase
2.0
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Thymoquinone is an orally active natural product isolated from N. sativa Thymoquinone down-regulates the VEGFR2-PI3K-Akt pathway. Thymoquinone has antioxidant, anti-inflammatory, anticancer, antiviral, anticonvulsant, antifungal, antiviral, antiangiogenic activity and hepatoprotective effects. Thymoquinone can be used to study Alzheimer's disease, cancer, cardiovascular disease, infectious disease and inflammation [1][2][3][4][5].
PRICE 29
DESCRIPTION Thymoquinone is a natural compound with widespread protective effects, including anti-oxidative, anti-inflammatory, immunomodulatory, anti-cancer, and anti-microbial. It is able to induce apoptosis, regulate pro- and anti- apopotitic genes, and inhibit cancer metastasis through JNK and p38 activation. Its anti-inflammatory effects are attributed to its inhibition of inflammatory cytokines and processes, including pathways associated with 5-LO, COX, and PGD2. (Enamine Bioactive Compounds)
DESCRIPTION Thymoquinone (NSC 2228) is a compound be found in herbs and spices with anti-inflammatory and anti-oxidant effects. (TargetMol Bioactive Compound Library)
Cell lines
11
Organisms
1
Compound Sets
11
Cayman Chemical Bioactives
15039
ChEMBL Drugs
CHEMBL1672002
CovalentInDB
CI000029
DrugBank
DB16447
DrugMAP
DMVDTR2
Enamine Bioactive Compounds
EBC-12913
Enamine BioReference Compounds
MedChem Express Bioactive Compound Library
HY-D0803
Selleckchem Bioactive Compound Library
thymoquinone
TargetMol Bioactive Compound Library
T4088
The Spectrum Collection
External IDs
35
Properties
(calculated by RDKit )
Molecular Weight
164.08
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
1
Ring Count
1
Aromatic Ring Count
0
cLogP
1.67
TPSA
34.14
Fraction CSP3
0.4
Chiral centers
0.0
Largest ring
6.0
QED
0.55
Structural alerts
1
quinone_A(370)
[!#6&!#1]=[#6]1[#6]=,:[#6][#6](=[!#6&!#1])[#6]=,:[#6]1
PAINS Family A
Custom attributes
(extracted from source data)
Target
Bcl-2
Akt
Apoptosis
PI3K
VEGFR
Immunology & Inflammation related
MOA
BCL inhibitor
Pathway
PI3K/Akt/mTOR
Protein Tyrosine Kinase/RTK
Source data