Detailed information for compound 263966

Basic information

Technical information
  • TDR Targets ID: 263966
  • Name: 2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic a cid
  • MW: 303.74 | Formula: C16H14ClNO3
  • H donors: 2 H acceptors: 3 LogP: 3.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CCNC(=O)c1ccccc1C(=O)O
  • InChi: 1S/C16H14ClNO3/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
  • InChiKey: HFJCSZXFFXTZEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-(4-chlorophenyl)ethylamino]-oxomethyl]benzoic acid
  • MLS000682403
  • SMR000314884
  • 2-({[2-(4-chlorophenyl)ethyl]amino}carbonyl)benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0157 0.0179
Schistosoma mansoni lamin 0.0033 0.0782 0.0726
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0336 0.0258
Loa Loa (eye worm) hypothetical protein 0.0046 0.1409 0.1409
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0336 0.5
Echinococcus granulosus tar DNA binding protein 0.0061 0.2117 0.2414
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0157 0.0179
Echinococcus granulosus CREB binding protein 0.0016 0.0017 0.002
Echinococcus multilocularis tar DNA binding protein 0.0061 0.2117 0.2414
Loa Loa (eye worm) hypothetical protein 0.0032 0.0755 0.0755
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0336 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0067 0.0067
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0157 0.0157
Schistosoma mansoni CREB-binding protein 2 0.0098 0.3826 0.426
Brugia malayi hypothetical protein 0.0019 0.0157 0.0077
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2117 0.2277
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0157 0.0179
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0098 0.3826 0.426
Echinococcus granulosus RUN 0.0019 0.0157 0.0179
Mycobacterium ulcerans hypothetical protein 0.0023 0.0336 1
Echinococcus granulosus CREB binding protein 0.0016 0.0017 0.002
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0336 0.5
Brugia malayi RNA binding protein 0.0061 0.2117 0.2054
Onchocerca volvulus 0.0023 0.0336 0.2868
Loa Loa (eye worm) hypothetical protein 0.0023 0.0336 0.0336
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0053 0.1752 0.1997
Loa Loa (eye worm) hypothetical protein 0.0019 0.0157 0.0157
Onchocerca volvulus 0.0033 0.0782 1
Brugia malayi TAZ zinc finger family protein 0.0098 0.3826 0.3776
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0336 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0184 0.7831 0.7813
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0157 0.0179
Onchocerca volvulus 0.0033 0.0782 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0336 1
Echinococcus multilocularis RUN 0.0019 0.0157 0.0179
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2117 0.2277
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0336 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0063 0.2192 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0053 0.1752 0.1997
Echinococcus granulosus CREB binding protein 0.0061 0.208 0.2372
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0063 0.2192 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.0782 0.0892
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.2117 0.2054
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0231 1 1
Echinococcus multilocularis CREB binding protein 0.0016 0.0017 0.002
Loa Loa (eye worm) hypothetical protein 0.0017 0.0067 0.0067
Echinococcus granulosus lamin dm0 0.0033 0.0782 0.0892
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0336 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0063 0.2192 0.5
Echinococcus granulosus CREB binding protein 0.0098 0.3826 0.4363
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0063 0.2192 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0782 0.0782
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0336 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0336 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0063 0.2192 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0067 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0157 0.0179
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0184 0.7831 0.891
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2117 0.2277
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0782 0.0708
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0336 0.0258
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0063 0.2192 0.25
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0336 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0157 0.0423
Schistosoma mansoni lipoxygenase 0.0053 0.1752 0.1852
Echinococcus granulosus lamin 0.0033 0.0782 0.0892
Loa Loa (eye worm) hypothetical protein 0.0023 0.0336 0.0336
Schistosoma mansoni lamin 0.0033 0.0782 0.0726
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0336 0.0258
Brugia malayi TAR-binding protein 0.0061 0.2117 0.2054
Echinococcus multilocularis CREB binding protein 0.0016 0.0017 0.002
Loa Loa (eye worm) hypothetical protein 0.0019 0.0157 0.0157
Echinococcus multilocularis musashi 0.0033 0.0782 0.0892
Loa Loa (eye worm) hypothetical protein 0.0017 0.0067 0.0067
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0063 0.2192 0.25
Echinococcus multilocularis lamin dm0 0.0033 0.0782 0.0892
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0184 0.7831 0.893
Loa Loa (eye worm) hypothetical protein 0.0017 0.0067 0.0067
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0063 0.2192 1
Echinococcus multilocularis CREB binding protein 0.0016 0.0017 0.002
Echinococcus multilocularis CREB binding protein 0.0067 0.2394 0.273
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2117 0.2277
Loa Loa (eye worm) CBP-B 0.0068 0.2434 0.2434
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0184 0.7831 0.893
Loa Loa (eye worm) hypothetical protein 0.0017 0.0067 0.0067
Echinococcus multilocularis lamin 0.0033 0.0782 0.0892
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0336 1
Echinococcus granulosus geminin 0.0205 0.8769 1
Loa Loa (eye worm) PDE1B protein 0.0184 0.7831 0.7831
Schistosoma mansoni intermediate filament proteins 0.0033 0.0782 0.0726
Schistosoma mansoni hypothetical protein 0.0205 0.8769 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0336 0.0336
Loa Loa (eye worm) RNA binding protein 0.0061 0.2117 0.2117
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0063 0.2192 0.5
Brugia malayi hypothetical protein 0.0019 0.0157 0.0077
Schistosoma mansoni hypothetical protein 0.0205 0.8769 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.008 0.008
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0782 0.0782
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0336 1
Brugia malayi intermediate filament protein 0.0033 0.0782 0.0708
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0336 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0157 0.0179
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.2117 0.2117
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2117 0.2277
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0336 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0067 0.139
Loa Loa (eye worm) TAR-binding protein 0.0061 0.2117 0.2117
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0782 0.0782
Echinococcus multilocularis geminin 0.0205 0.8769 1
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0157 1
Brugia malayi Doublecortin family protein 0.0019 0.0157 0.0077

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.000203 M Inhibition of pig kidney aldose reductase (ALR2) ChEMBL. 14667216
IC50 (binding) = 0.000203 M Inhibition of pig kidney aldose reductase (ALR2) ChEMBL. 14667216
Potency (functional) = 0.02 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8356 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

1 literature reference was collected for this gene.

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