Details of the Drug

General Information of Drug (ID: DMIGFOR)

Drug Name
I3C
Synonyms
Indole-3-carbinol; 700-06-1; 3-Indolemethanol; INDOLE-3-METHANOL; (1H-Indol-3-yl)methanol; 1H-indol-3-ylmethanol; 3-Hydroxymethylindole; 1H-Indole-3-methanol; 3-Indolylcarbinol; Indinol; 3-(Hydroxymethyl)indole; 3-Indole methanol; Indole 3 carbinol; (1H-Indol-3-yl)-methanol; MFCD00005632; UNII-C11E72455F; CHEBI:24814; C11E72455F; NSC-525801; NCGC00090701-06; indol-3-ylmethan-1-ol; I0496; Indole-3-carbinol, 97%; SMR000385784; CCRIS 3261; EINECS 211-836-2; 1H-Indol-3-Yl-Methanol; NSC 525801; BRN 0121323; AI3-60090; 3-Indolecarbinol; 3-Indolylmethanol; Prevention 4 (indole-3-carbinol); indole-3-carbinole; zlchem 356; PubChem7265; 3-hydroxymethyl indole; Spectrum2_001710; Spectrum3_001973; ACMC-209oc7; DSSTox_CID_11458; DSSTox_RID_78876; DSSTox_GSID_31458; BSPBio_003573; MLS001333161; MLS001333162; SCHEMBL195520; SPECTRUM1505320; SPBio_001700; CHEMBL155625; 1H-Indole-3-methanol (9CI); 3-Phenoxybenzylaminehydrochloride; DTXSID7031458; GTPL10047; KBio3_002949; ZLC0198; HMS1789O22; HMS2235E10; HMS3369B02; HMS3651I18; HMS3749E07; ZINC158743; ACN-S002804; ACT03591; BCP00087; HY-N0170; INDOLE-3-CARBINOL (I3C); Tox21_400055; 9344AF; ANW-35813; CCG-38786; HSCI1_000097; NSC525801; s2313; SBB004095; AKOS001075120; AC-7583; CS-7780; DB12881; GS-0916; LS20980; MCULE-6344603304; SB14958; SDCCGMLS-0065970.P001; SDCCGMLS-0065970.P002; VI30396; Indole-3-methanol (Indole-3-carbinol); SMP2_000172; NCGC00090701-01; NCGC00090701-02; NCGC00090701-03; NCGC00090701-04; NCGC00090701-05; NCGC00090701-07; AK-53373; CAS-700-06-1; SY015976; AB0008317; DB-011567; A9256; FT-0615875; ST50308202; SW219849-1; I-2100; M-3233; A836732; SR-01000838318; Q1770257; SR-01000838318-3; BRD-K01815685-001-02-3; BRD-K01815685-001-07-2; Z85923165
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 147.17
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C9H9NO
IUPAC Name
1H-indol-3-ylmethanol
Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CO
InChI
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
InChIKey
IVYPNXXAYMYVSP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3712
ChEBI ID
CHEMBL24814
CAS Number
700-06-1
UNII
C11E72455F
DrugBank ID
DB12881
TTD ID
DN62DG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NF-kappa-B inhibitor alpha (NFKBIA) TTSHAEB IKBA_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
14-3-3 protein theta OTWG7F3H 1433T_HUMAN Post-Translational Modifications [3]
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Gene/Protein Processing [4]
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [4]
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [3]
Breast cancer type 1 susceptibility protein (BRCA1) OT5BN6VH BRCA1_HUMAN Gene/Protein Processing [5]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) OTW8V2V1 ABCG2_HUMAN Gene/Protein Processing [6]
CASP8 and FADD-like apoptosis regulator (CFLAR) OTX14BAS CFLAR_HUMAN Gene/Protein Processing [4]
CD83 antigen (CD83) OT1V4WQF CD83_HUMAN Gene/Protein Processing [7]
Cyclin-dependent kinase 4 inhibitor B (CDKN2B) OTAG24N1 CDN2B_HUMAN Gene/Protein Processing [4]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02525159) Effectiveness of DIM Supplements to Increase 2-OHE1/16 Ratio (EDIMI216OHE1). U.S. National Institutes of Health.
2 Protective effect of Indole-3-carbinol, an NF-B inhibitor in experimental paradigm of Parkinson's disease: In silico and in vivo studies. Brain Behav Immun. 2020 Nov;90:108-137.
3 Anticarcinogenic effect of indole-3-carbinol (I3C) on human hepatocellular carcinoma SNU449 cells. Hum Exp Toxicol. 2019 Jan;38(1):136-147. doi: 10.1177/0960327118785235. Epub 2018 Jul 11.
4 Molecular targets and anticancer potential of indole-3-carbinol and its derivatives. Cell Cycle. 2005 Sep;4(9):1201-15. doi: 10.4161/cc.4.9.1993. Epub 2005 Sep 6.
5 BRCA1 and BRCA2 as molecular targets for phytochemicals indole-3-carbinol and genistein in breast and prostate cancer cells. Br J Cancer. 2006 Feb 13;94(3):407-26. doi: 10.1038/sj.bjc.6602935.
6 Phytochemicals induce breast cancer resistance protein in Caco-2 cells and enhance the transport of benzo[a]pyrene-3-sulfate. Toxicol Sci. 2007 Apr;96(2):227-36. doi: 10.1093/toxsci/kfl147. Epub 2006 Oct 31.
7 Aryl hydrocarbon receptor signaling modifies Toll-like receptor-regulated responses in human dendritic cells. Arch Toxicol. 2017 May;91(5):2209-2221.
8 The effect of indole-3-carbinol on the expression of CYP1A1, CYP1B1 and AhR genes and proliferation of MCF-7 cells. Acta Biochim Pol. 2007;54(1):113-7.