General
Preferred name
INDOLE-3-CARBINOL
Synonyms
3-Indolemethanol ()
I3C ()
Indole-3-Methanol ()
NSC-525801 ()
Indole 3-carbinol ()
P&D ID
PD000942
CAS
700-06-1
Tags
drug candidate
natural product
available
Drug indication
Breast cancer
Drug Status
investigational
Max Phase
Phase 2
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 Indole-3-carbinol (I3C) is a secondary plant metabolite produced in Brassica family vegetables. It has been reported as an aryl hydrocarbon receptor agonist, although its affinity is very low and it therefore may not be a significant agonist of the AhR in vivo . Anticarcinogenic and antitumourigenic properties of I3C have been reported in various types of cancer cells . (GtoPdb)
Cell lines
1
Organisms
0
Compound Sets
15
AdooQ Bioactive Compound Library
A10473
Cayman Chemical Bioactives
11325
ChEMBL Drugs
CHEMBL155625
Concise Guide to Pharmacology 2021/22
10047
Concise Guide to Pharmacology 2023/24
10047
Drug Repurposing Hub
DrugBank
DB12881
DrugMAP
DMIGFOR
Enamine BioReference Compounds
Guide to Pharmacology
10047
MedChem Express Bioactive Compound Library
HY-N0170
ReFrame library
Selleckchem Bioactive Compound Library
Indole-3-carbinol
TargetMol Bioactive Compound Library
T2947
The Spectrum Collection
External IDs
32
Properties
(calculated by RDKit )
Molecular Weight
147.07
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
2
Rotatable Bonds
1
Ring Count
2
Aromatic Ring Count
2
cLogP
1.66
TPSA
36.02
Fraction CSP3
0.11
Chiral centers
0.0
Largest ring
6.0
QED
0.63
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Pathway
NF-¦ÊB
Apoptosis
NF-??b
Immunology/Inflammation
Metabolic Enzyme/Protease
NF-κB
Target
NF-??B
p53
NF-??
AHR
Aryl hydrocarbon receptor
E1/E2/E3 Enzyme
Endogenous Metabolite
MOA
aryl hydrocarbon receptor agonist, indoleamine 2,3-dioxygenase inhibitor
Source data