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ID: ALA1558285
Max Phase: Preclinical
Molecular Formula: C18H22IN3
Molecular Weight: 280.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1.[I-]
Standard InChI: InChI=1S/C18H22N3.HI/c1-4-20(5-2)14-11-12-16-18(13-14)21(6-3)17-10-8-7-9-15(17)19-16;/h7-13H,4-6H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: OTVHCDGZUKSAIY-UHFFFAOYSA-M
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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BJ 6930 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Niemann-Pick C1 protein 18985 Activities
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DNA polymerase beta 23632 Activities
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Bloom syndrome protein 4248 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NACHT, LRR and PYD domains-containing protein 3 908 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cellular tumor antigen p53 48468 Activities
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Enteropeptidase 772 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Eyes absent homolog 2 5884 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Luteinizing hormone/Choriogonadotropin receptor 373 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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6-phospho-1-fructokinase 7870 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Mitochondrial peptide methionine sulfoxide reductase 338 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Aberrant vpr protein 14595 Activities
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Putative uncharacterized protein 6616 Activities
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Phosphoglycerate kinase 480 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 280.39 | Molecular Weight (Monoisotopic): 280.1808 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.01 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.71 | CX LogP: -0.42 | CX LogD: -0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):