Detailed information for compound 337157

Basic information

Technical information
  • TDR Targets ID: 337157
  • Name: 4-methylbenzaldehyde
  • MW: 120.149 | Formula: C8H8O
  • H donors: 0 H acceptors: 1 LogP: 1.75 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1ccc(cc1)C
  • InChi: 1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
  • InChiKey: FXLOVSHXALFLKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 104-87-0
  • para-Toluyl aldehyde
  • c0201
  • ST5213386
  • Tolualdehydes
  • 89850_FLUKA
  • 4-Tolualdehyde
  • Benzaldehyde, 4-methyl-
  • NSC2224
  • p-Toluylaldehyde
  • p-Tolylaldehyde
  • InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H
  • ZINC00896404
  • p-Tolualdehyde
  • W306800_ALDRICH
  • T35602_ALDRICH
  • 4-Toluylaldehyde
  • C06758
  • p-Formyltoluene
  • p-Methylbenzaldehyde
  • AI3-24380
  • CCRIS 2942
  • EINECS 203-246-9
  • FEMA No. 3068
  • HSDB 5361
  • NSC 2224
  • para-Methylbenzaldehyde
  • para-Tolualdehyde

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily A, polypeptide 6 Starlite/ChEMBL References
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references
Mus musculus cytochrome P450, family 2, subfamily a, polypeptide 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily A, polypeptide 6 494 aa 485 aa 32.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily a, polypeptide 5 494 aa 484 aa 32.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis neuroendocrine convertase 2 0.0233 0.0202 0.0484
Brugia malayi neuroendocrine convertase 1 precursor 0.0233 0.0202 0.0177
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0233 0.0202 0.0202
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Echinococcus granulosus Furin 1 0.0233 0.0202 0.0484
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0233 0.0202 0.0202
Plasmodium vivax subtilisin-like serine protease, putative 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB2 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB12 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Leishmania major subtilisin-like serine peptidase 0.0233 0.0202 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0233 0.0202 0.5
Plasmodium falciparum subtilisin-like protease 3 0.0233 0.0202 0.5
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0233 0.0202 0.5
Brugia malayi endoprotease bli-4 precursor 0.0233 0.0202 0.0177
Toxoplasma gondii subtilisin SUB11 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0233 0.0202 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0233 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0233 0.0202 0.0181
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.0202 0.0181
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0233 0.0202 0.5
Onchocerca volvulus 0.0233 0.0202 0.5
Echinococcus granulosus neuroendocrine convertase 2 0.0233 0.0202 0.0484
Mycobacterium leprae Possible secreted protease 0.0233 0.0202 0.5
Echinococcus multilocularis Furin 1 0.0233 0.0202 0.0484
Loa Loa (eye worm) subtilase 0.7551 1 1
Brugia malayi celfurPC protein 0.0233 0.0202 0.0177
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trypanosoma cruzi subtilisin peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB5 0.0233 0.0202 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0233 0.0202 0.0181
Toxoplasma gondii subtilisin SUB10 0.0233 0.0202 0.5
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0233 0.0202 0.0177
Brugia malayi proprotein convertase 2 0.0233 0.0202 0.0177
Toxoplasma gondii subtilisin SUB8 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0233 0.0202 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0233 0.0202 0.0484
Echinococcus granulosus tm gpcr rhodopsin 0.0576 0.0661 0.1742
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0233 0.0202 0.0202
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB6 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB7 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB4 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0233 0.0202 0.0202
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB9 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Toxoplasma gondii subtilisin SUB1 0.0233 0.0202 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0233 0.0202 0.0181
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trypanosoma brucei subtilisin peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Echinococcus multilocularis 0.0233 0.0202 0.0484
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.2827 0.3675 1
Echinococcus granulosus membrane bound transcription factor site 1 0.0233 0.0202 0.0484
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0233 0.0202 0.5
Plasmodium falciparum subtilisin-like protease 1 0.0233 0.0202 0.5
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0233 0.0202 0.0177
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0233 0.0202 0.5
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0233 0.0202 0.0484
Plasmodium vivax subtilisin-like protease 1 0.0233 0.0202 0.5
Echinococcus granulosus furin 0.0233 0.0202 0.0484
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0233 0.0202 0.0202
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0576 0.0661 0.1742
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Echinococcus multilocularis membrane bound transcription factor site 1 0.0233 0.0202 0.0484
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.0202 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Plasmodium vivax subtilisin-like protease 2, putative 0.0233 0.0202 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0233 0.0202 0.5
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.2827 0.3675 1
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0233 0.0202 0.5
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.7551 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0233 0.0202 0.5
Plasmodium falciparum subtilisin-like protease 2 0.0233 0.0202 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 3.72 mg Antiinflammatory activity against xylene-induced ear edema in Kunming mouse assessed as edema weight at 20 mg/kg, po after 2 hrs relative to control ChEMBL. 17512740
Activity (functional) = 3.72 mg Antiinflammatory activity against xylene-induced ear edema in Kunming mouse assessed as edema weight at 20 mg/kg, po after 2 hrs relative to control ChEMBL. 17512740
IC50 (ADMET) = 4.68 uM Inhibitory concentration against mouse cytochrome P450 2A5 ChEMBL. 15658857
IC50 (ADMET) = 4.68 uM Inhibitory concentration against mouse cytochrome P450 2A5 ChEMBL. 15658857
IC50 (ADMET) = 4.88 uM Inhibitory concentration against human cytochrome P450 2A6 ChEMBL. 15658857
IC50 (ADMET) = 4.88 uM Inhibitory concentration against human cytochrome P450 2A6 ChEMBL. 15658857
Potency (functional) 15.089 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.