INDOLE

ID: ALA15844

Max Phase: Preclinical

Molecular Formula: C8H7N

Molecular Weight: 117.15

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): Indole
Synonyms from Alternative Forms(1):

    Canonical SMILES:  c1ccc2[nH]ccc2c1

    Standard InChI:  InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

    Standard InChI Key:  SIKJAQJRHWYJAI-UHFFFAOYSA-N

    Associated Targets(Human)

    Adenosine kinase 1481 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 760 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glycogen synthase kinase-3 736 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Acyl coenzyme A:cholesterol acyltransferase 1029 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Carbonic anhydrase I 13240 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Carbonic anhydrase II 17698 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Carbonic anhydrase IV 2163 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Carbonic anhydrase VI 993 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    MDA-MB-231 73002 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    SK-N-SH 1499 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    A549 127892 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    MRC5 9203 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    NCI-H292 733 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    MCF7 126967 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    U-251 51189 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    U-87 MG 3946 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Transient receptor potential cation channel subfamily A member 1 1847 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Serum albumin 1163 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Lysozyme 95 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cutibacterium acnes 887 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Hepatitis C virus 23859 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Carbonic anhydrase 3 27 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Phenol oxidase 19 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Plutella xylostella 1838 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Spodoptera exigua 540 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Rattus norvegicus 775804 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glycogen phosphorylase, muscle form 1331 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    INS1 2867 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Saccharomyces cerevisiae 19171 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Molecule Features

    Natural Product: YesOral: NoChemical Probe: NoParenteral: No
    Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
    Chirality: NoAvailability: NoProdrug: No

    Drug Indications

    MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

    Mechanisms of Action

    Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

    Properties

    Molecular Weight: 117.15Molecular Weight (Monoisotopic): 117.0578AlogP: 2.17#Rotatable Bonds: 0
    Polar Surface Area: 15.79Molecular Species: NEUTRALHBA: 0HBD: 1
    #RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
    CX Acidic pKa: CX Basic pKa: CX LogP: 2.07CX LogD: 2.07
    Aromatic Rings: 2Heavy Atoms: 9QED Weighted: 0.54Np Likeness Score: -0.41

    References

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