Detailed information for compound 218232

Basic information

Technical information
  • TDR Targets ID: 218232
  • Name: 4-aminobenzenecarboximidamide
  • MW: 135.166 | Formula: C7H9N3
  • H donors: 2 H acceptors: 0 LogP: 0.21 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)C(=N)N
  • InChi: 1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
  • InChiKey: WPANETAWYGDRLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-aminobenzamidine
  • 4-azanylbenzenecarboximidamide
  • 3858-83-1
  • EINECS 223-370-7
  • Lopac-A-7148
  • NCGC00015084-01
  • NSC227928
  • p-ABA
  • Lopac0_000070
  • Benzamidine, p-amino-
  • PBZ
  • BRN 0386209
  • p-Aminobenzamidine
  • Benzenecarboximidamide, 4-amino- (9CI)
  • SBB005770
  • NSC 227928

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thrombopoietin Starlite/ChEMBL No references
Homo sapiens plasminogen activator, urokinase Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 Starlite/ChEMBL No references
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0065 0.6245 1
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Toxoplasma gondii kringle domain-containing protein 0.0035 0 0.5
Echinococcus granulosus jun protein 0.0083 1 1
Schistosoma mansoni jun-related protein 0.0067 0.6724 1
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Brugia malayi hypothetical protein 0.0065 0.6245 0.6245
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0083 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0083 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0006 0.0006
Plasmodium falciparum cysteine repeat modular protein 1 0.0035 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0006 0.0008
Loa Loa (eye worm) hypothetical protein 0.0081 0.9521 1
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Echinococcus multilocularis jun protein 0.0083 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0006 0.0006
Brugia malayi hypothetical protein 0.0035 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0067 0.6724 1
Leishmania major hypothetical protein, conserved 0.0035 0 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0006 0.0008

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Activity (functional) >= 75 % Antiproliferative activity against human MDA-MB-231 cells assessed as cell viability at 20 uM after 72 hrs by WST-1 assay relative to control ChEMBL. 27132164
IC50 (binding) = 7 uM Inhibitory activity against Urokinase-type plasminogen activator ChEMBL. 11052791
IC50 (binding) = 7 uM Inhibitory activity against Urokinase-type plasminogen activator ChEMBL. 11052791
Ki (binding) = 197 uM In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA ChEMBL. 15380220
pKa (binding) = 11.4 Acid dissociation constant against Urokinase-type plasminogen activator ChEMBL. 11052791
Potency (functional) = 0.0158 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0184 uM PubChem BioAssay. HTS Assay for Allosteric Antagonists of the Human D2 Dopamine Receptor: Hit Validation in HTRF. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.5875 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 37.6858 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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