General
Preferred name
EMBELIN
Synonyms
Emberine ()
NSC 91874 ()
Embelic Acid ()
Embellin ()
Embelic Acid, NSC 91874 ()
Embelin ()
P&D ID
PD010648
CAS
550-24-3
Tags
obsolete probe
drug candidate
nuisance
natural product
available
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 Orthosteric agonist of GPR84. (GtoPdb)
DESCRIPTION Allosteric inhibitor of Bax channel activation (Tocris Bioactive Compound Library)
DESCRIPTION Inhibitor of X-linked inhibitor of apoptosis (XIAP); cell-permeable and antitumor (Tocriscreen Total)
Cell lines
574
Organisms
2
Compound Sets
17
AdooQ Bioactive Compound Library
A13055
Cayman Chemical Bioactives
11838
Concise Guide to Pharmacology 2021/22
11209
Concise Guide to Pharmacology 2023/24
11209
DrugMAP
DMFZO4Y
Guide to Pharmacology
11209
LINCS compound set
10294-101
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL221137
MedChem Express Bioactive Compound Library
HY-17473
Nuisance compounds in cellular assays
Obsolete Compounds
embelin
ReFrame library
Selleckchem Bioactive Compound Library
embelin
TargetMol Bioactive Compound Library
T6485
Tocris Bioactive Compound Library
2156
Tocriscreen Total
Welcome Trust Cancer Drugs
172
External IDs
31
Properties
(calculated by RDKit )
Molecular Weight
294.18
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
2
Rotatable Bonds
10
Ring Count
1
Aromatic Ring Count
0
cLogP
4.31
TPSA
74.6
Fraction CSP3
0.65
Chiral centers
0.0
Largest ring
6.0
QED
0.46
Structural alerts
5
aggregator (Aggregator Advisor)
Aggregators
historic compounds (Chemical Probes.org)
Obsolete
quinone_A(370)
[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1
PAINS Family A
aggregator (ZINC)
Aggregators
Nonspecific/NOS
Nuisance compounds in cellular assays
Custom attributes
(extracted from source data)
Pathway
apoptosis regulation
Apoptosis
GPCR/G protein
Metabolism
Autophagy
NF-κB
Target
XIAP
5-Lipoxygenase
mPGES-1
IAP
Antineoplastic and Immunosuppressive Antibiotics,IAP
Primary Target
Inhibitor of Apoptosis
MOA
Inhibitor
Source data