Detailed information for compound 415510

Basic information

Technical information
  • TDR Targets ID: 415510
  • Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlo rophenyl)methylsulfonylamino]ethyl]indol-3-yl ]ethoxy]benzoic acid
  • MW: 748.114 | Formula: C39H33Cl3N2O5S
  • H donors: 2 H acceptors: 4 LogP: 9.52 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)c(CCOc1ccc(cc1)C(=O)O)c(n2C(c1ccccc1)c1ccccc1)CCNS(=O)(=O)Cc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C39H33Cl3N2O5S/c40-30-14-18-36-33(24-30)32(20-22-49-31-15-12-29(13-16-31)39(45)46)37(19-21-43-50(47,48)25-26-11-17-34(41)35(42)23-26)44(36)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-18,23-24,38,43H,19-22,25H2,(H,45,46)
  • InChiKey: FMMCHWHNSUBYAV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]-3-indolyl]ethoxy]benzoic acid
  • 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorobenzyl)sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
  • ecopladib
  • 4-[2-[5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]-1-[di(phenyl)methyl]indol-3-yl]ethoxy]benzoic acid
  • 4-[2-[5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]-1-[di(phenyl)methyl]-3-indolyl]ethoxy]benzoic acid
  • 4-[2-[5-chloro-2-[2-[(3,4-dichlorobenzyl)sulfonylamino]ethyl]-1-[di(phenyl)methyl]indol-3-yl]ethoxy]benzoic acid
  • 381683-92-7
  • Ecopladib (USAN)
  • Ecopladib [USAN]
  • PLA-725
  • D03938
  • Benzoic acid, 4-(2-(5-chloro-2-(2-((((3,4-dichlorophenyl)methyl)sulfonyl)amino)ethyl)-1-(diphenylmethyl)-1H-indol-3-yl)ethoxy)

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase A2, group IVA (cytosolic, calcium-dependent) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cathepsin L cysteine protease 0.0225 0.1126 0.1126
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0151 0.0286 0.061
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0225 0.1126 0.1126
Toxoplasma gondii cathepsin CPC1 0.0833 0.8054 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.082 0.79 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Echinococcus granulosus cysteine protease 0.0128 0.0015 0.0015
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.035 0.2544 0.3159
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0179 0.0606 0.1294
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.046 0.3803 0.3803
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0225 0.1126 0.2404
Trypanosoma brucei cysteine peptidase C (CPC) 0.0179 0.0606 0.0767
Brugia malayi hypothetical protein 0.0409 0.3222 0.3222
Echinococcus granulosus cathepsin L 0.0128 0.0015 0.0015
Onchocerca volvulus 0.0225 0.1126 0.1126
Leishmania major cysteine peptidase A (CPA) 0.0225 0.1126 0.1425
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Brugia malayi Papain family cysteine protease containing protein 0.0128 0.0015 0.0015
Brugia malayi Cathepsin L-like precursor 0.0151 0.0286 0.0286
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0126 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.046 0.3803 0.3803
Loa Loa (eye worm) cathepsin B 0.0179 0.0606 0.0606
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.082 0.79 1
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Plasmodium falciparum cysteine proteinase falcipain 1 0.0128 0.0015 0.0019
Entamoeba histolytica cysteine proteinase, putative 0.0128 0.0015 0.0136
Echinococcus multilocularis Dipeptidyl peptidase 9 0.082 0.79 0.79
Brugia malayi Cathepsin L-like precursor 0.0151 0.0286 0.0286
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0126 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0225 0.1126 0.1425
Plasmodium vivax unspecified product 0.0128 0.0015 0.0019
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0538 0.4685 1
Entamoeba histolytica cysteine protease, putative 0.0225 0.1126 1
Onchocerca volvulus 0.0225 0.1126 0.1126
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0535 0.4659 0.5785
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0179 0.0606 0.0767
Loa Loa (eye worm) hypothetical protein 0.0409 0.3222 0.3222
Onchocerca volvulus Cathepsin L homolog 0.0225 0.1126 0.1126
Brugia malayi Cathepsin L-like precursor 0.0225 0.1126 0.1126
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.082 0.79 1
Giardia lamblia Cathepsin B precursor 0.0179 0.0606 0.0753
Onchocerca volvulus Cathepsin F homolog 0.0225 0.1126 0.1126
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0128 0.0015 0.0015
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0151 0.0286 0.0362
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0225 0.1126 0.1126
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.082 0.79 1
Loa Loa (eye worm) fibroinase 0.0225 0.1126 0.1126
Plasmodium falciparum cysteine proteinase falcipain 3 0.0225 0.1126 0.1398
Mycobacterium tuberculosis Probable peptidase 0.0126 0 0.5
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0764 0.7261 0.7261
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0128 0.0015 0.0019
Onchocerca volvulus Cathepsin L homolog 0.0225 0.1126 0.1126
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0128 0.0015 0.0033
Brugia malayi prolyl oligopeptidase family protein 0.082 0.79 0.79
Trypanosoma cruzi cysteine peptidase, putative 0.0128 0.0015 0.0019
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Brugia malayi Papain family cysteine protease containing protein 0.0225 0.1126 0.1126
Entamoeba histolytica cysteine proteinase 2 0.0128 0.0015 0.0136
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.035 0.2544 0.3159
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0833 0.8054 1
Onchocerca volvulus 0.0151 0.0286 0.0286
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Loa Loa (eye worm) hypothetical protein 0.0411 0.324 0.324
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0225 0.1126 0.1398
Echinococcus granulosus cathepsin b 0.046 0.3803 0.3803
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Echinococcus granulosus cathepsin l1 0.0225 0.1126 0.1126
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Trypanosoma cruzi cysteine protease, putative 0.0128 0.0015 0.0019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0128 0.0015 0.0033
Toxoplasma gondii preprocathepsin c precursor, putative 0.0833 0.8054 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Entamoeba histolytica cysteine proteinase, putative 0.0225 0.1126 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1004 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0151 0.0286 0.061
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1004 1 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.035 0.2544 0.3159
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0833 0.8054 1
Brugia malayi Cathepsin L-like precursor 0.0225 0.1126 0.1126
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0764 0.7261 0.7261
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.046 0.3803 0.4814
Plasmodium vivax vivapain-2 0.0225 0.1126 0.1398
Loa Loa (eye worm) hypothetical protein 0.0151 0.0286 0.0286
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Loa Loa (eye worm) ctsf protein 0.0225 0.1126 0.1126
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0179 0.0606 0.0606
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Brugia malayi Cathepsin L-like precursor 0.0225 0.1126 0.1126
Giardia lamblia Cathepsin B precursor 0.0179 0.0606 0.0753
Loa Loa (eye worm) hypothetical protein 0.0225 0.1126 0.1126
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Brugia malayi Cathepsin L-like precursor 0.0225 0.1126 0.1126
Entamoeba histolytica cysteine proteinase, putative 0.0128 0.0015 0.0136
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Onchocerca volvulus 0.0225 0.1126 0.1126
Onchocerca volvulus 0.0225 0.1126 0.1126
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0833 0.8054 1
Echinococcus multilocularis cathepsin b 0.046 0.3803 0.3803
Toxoplasma gondii cathepsin CPC2 0.035 0.2544 0.3159
Echinococcus multilocularis cathepsin L cysteine protease 0.0225 0.1126 0.1126
Giardia lamblia Cathepsin B precursor 0.0179 0.0606 0.0753
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Entamoeba histolytica cysteine proteinase, putative 0.0151 0.0286 0.2537
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0128 0.0015 0.0019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Entamoeba histolytica cysteine proteinase, putative 0.0128 0.0015 0.0136
Echinococcus granulosus cathepsin b 0.046 0.3803 0.3803
Echinococcus granulosus cathepsin l cysteine peptidase 0.0225 0.1126 0.1126
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Echinococcus multilocularis cathepsin L 0.0128 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0151 0.0286 0.0286
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Brugia malayi cathepsin L-like precursor 0.0151 0.0286 0.0286
Echinococcus granulosus cathepsin l1 0.0151 0.0286 0.0286
Brugia malayi cathepsin B-like cysteine proteinase 0.046 0.3803 0.3803
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1004 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Trypanosoma cruzi cysteine peptidase, putative 0.0225 0.1126 0.1425
Trypanosoma cruzi cysteine proteinase, putative 0.0128 0.0015 0.0019
Plasmodium vivax vivapain-1 0.0128 0.0015 0.0019
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0225 0.1126 0.1126
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.046 0.3803 0.3803
Onchocerca volvulus 0.0225 0.1126 0.1126
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0126 0 0.5
Trypanosoma cruzi cysteine proteinase, putative 0.0128 0.0015 0.0019
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1004 1 1
Loa Loa (eye worm) hypothetical protein 0.046 0.3803 0.3803
Onchocerca volvulus 0.0225 0.1126 0.1126
Toxoplasma gondii cathepsin B 0.0179 0.0606 0.0753
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0833 0.8054 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0286 0.0286
Plasmodium vivax vivapain-2 0.0225 0.1126 0.1398
Entamoeba histolytica cysteine proteinase, putative 0.0128 0.0015 0.0136
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.082 0.79 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0128 0.0015 0.0015
Schistosoma mansoni cathepsin F (C01 family) 0.0225 0.1126 0.1126
Onchocerca volvulus 0.0225 0.1126 0.1126
Echinococcus multilocularis cysteine protease 0.0225 0.1126 0.1126
Plasmodium vivax vivapain-3 0.0128 0.0015 0.0019
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.082 0.79 0.79
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Giardia lamblia Encystation-specific protease 0.035 0.2544 0.3159
Brugia malayi Cathepsin L-like precursor 0.0225 0.1126 0.1126
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Leishmania major cathepsin L-like protease 0.0225 0.1126 0.1425
Trypanosoma cruzi cysteine peptidase, putative 0.0225 0.1126 0.1425
Schistosoma mansoni cathepsin F (C01 family) 0.0225 0.1126 0.1126
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0225 0.1126 0.1398
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Brugia malayi Cathepsin L-like cysteine proteinase 0.0151 0.0286 0.0286
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Entamoeba histolytica cysteine proteinase 1, putative 0.0128 0.0015 0.0136
Schistosoma mansoni cathepsin F (C01 family) 0.0151 0.0286 0.0286
Brugia malayi Cathepsin L-like precursor 0.0225 0.1126 0.1126
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0128 0.0015 0.0019
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Echinococcus multilocularis cysteine protease 0.0225 0.1126 0.1126
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0833 0.8054 0.8054
Echinococcus multilocularis cathepsin b 0.046 0.3803 0.3803
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Entamoeba histolytica cysteine proteinase, putative 0.0225 0.1126 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Toxoplasma gondii cathepsin CPL 0.0225 0.1126 0.1398
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.046 0.3803 0.3803
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Brugia malayi Papain family cysteine protease containing protein 0.0128 0.0015 0.0015
Trypanosoma cruzi cruzipain precursor, putative 0.0225 0.1126 0.1425
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Echinococcus granulosus cathepsin L cysteine proteinase 0.0225 0.1126 0.1126
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0764 0.7261 0.7261
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Loa Loa (eye worm) prolyl oligopeptidase 0.1004 1 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.035 0.2544 0.3159
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0225 0.1126 0.2404
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0225 0.1126 0.2404
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0833 0.8054 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0225 0.1126 0.1425
Loa Loa (eye worm) cysteine protease 0.0225 0.1126 0.1126
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0128 0.0015 0.0015
Trypanosoma cruzi cysteine peptidase, putative 0.0225 0.1126 0.1425
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0225 0.1126 0.1126
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0179 0.0606 0.0767
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0225 0.1126 0.2404
Entamoeba histolytica cysteine protease, putative 0.0128 0.0015 0.0136
Echinococcus granulosus cathepsin L cysteine protease 0.0128 0.0015 0.0015
Echinococcus granulosus Dipeptidyl peptidase 9 0.082 0.79 0.79

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of COX2 at 20 uM ChEMBL. 17305324
Activity (binding) Inhibition of cPLA2 beta in PAPC liposome at 1 uM ChEMBL. 17305324
Activity (binding) Inhibition of cPLA2 gamma in PAPC liposome at 1 uM ChEMBL. 17305324
Activity (binding) Inhibition of COX1 at 20 uM ChEMBL. 17305324
Activity (binding) 0 Inhibition of cPLA2 beta in PAPC liposome at 1 uM ChEMBL. 17305324
Activity (binding) 0 Inhibition of cPLA2 gamma in PAPC liposome at 1 uM ChEMBL. 17305324
Activity (binding) 0 Inhibition of COX1 at 20 uM ChEMBL. 17305324
Activity (binding) 0 Inhibition of COX2 at 20 uM ChEMBL. 17305324
CL (ADMET) = 14 ml/min.kg Plasma clearance in Sprague-Dawley rat at 2 mg/kg, iv ChEMBL. 17305324
Cp (ADMET) = 531 ng/ml Plasma concentration in collagen-induced arthritis mouse model at 100 mg/kg, po twice daily after 12 to 14 hrs ChEMBL. 18498150
Cp (ADMET) = 4085 ng/ml Plasma concentration in collagen-induced arthritis mouse model at 100 mg/kg, po twice daily after 1.5 hrs ChEMBL. 18498150
ED50 (functional) = 8 mg kg-1 Inhibition of PGE2 production in orally dosed Sprague-Dawley rat carrageenan air pouch model after 3 hrs ChEMBL. 17305324
ED50 (functional) = 40 mg kg-1 Reduction of carrangeenan-induced paw swelling in Sprague-Dawley rat CPE model ChEMBL. 17305324
F (ADMET) = 6 % Oral bioavailability in Sprague-Dawley rat at 25 mg/kg administered through MC/TW formulation ChEMBL. 17998165
F (ADMET) = 6.3 % Oral bioavailability in Sprague-Dawley rat at 5 mg/kg, po as phosal formulation ChEMBL. 17305324
F (ADMET) = 8 % Oral bioavailability in Sprague-Dawley rat at 20 mg/kg, po ChEMBL. 17305324
F (ADMET) = 12 % Oral bioavailability in Sprague-Dawley rat at 25 mg/kg, po as phosal formulation ChEMBL. 17305324
F (ADMET) = 16 % Oral bioavailability in Sprague-Dawley rat at 100 mg/kg, po as phosal formulation ChEMBL. 17305324
F (ADMET) = 19 % Oral bioavailability in Sprague-Dawley rat at 150 mg/kg, po as phosal formulation ChEMBL. 17305324
F (ADMET) = 29 % Oral bioavailability in Sprague-Dawley rat at 5 mg/kg, po ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of PGF2alpha production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTB4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTC4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTD4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTE4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of PGF2alpha production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTB4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTC4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTD4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 20 nM Inhibition of LTE4 production in mouse MC9 cells ChEMBL. 17305324
IC50 (functional) = 0.11 uM Inhibition of A23187-stimulated TXB2 production in Sprague-Dawley rat whole blood ChEMBL. 17305324
IC50 (binding) = 0.15 uM Inhibition of human cPLA2 alpha by GLU micelle assay ChEMBL. 17305324
IC50 (binding) = 0.15 uM Inhibition of human cPLA2 alpha by GLU micelle assay ChEMBL. 17305324
IC50 (binding) = 0.15 uM Inhibition of human cytosolic PLA2alpha by GLU micelle assay ChEMBL. 19178292
IC50 (binding) = 0.16 uM Inhibition of cPLA2alpha in Sprague-Dawley rat whole blood assay in presence of A23187 ChEMBL. 17998165
IC50 (functional) = 0.3 uM Inhibition of A23187-stimulated 12-HETE production in human whole blood ChEMBL. 17305324
IC50 (functional) = 0.3 uM Inhibition of A23187-stimulated 15-HETE production in human whole blood ChEMBL. 17305324
IC50 (functional) = 0.3 uM Inhibition of A23187-stimulated PAF production in human whole blood ChEMBL. 17305324
IC50 (functional) = 0.3 uM Inhibition of A23187-stimulated 12-HETE production in human whole blood ChEMBL. 17305324
IC50 (functional) = 0.3 uM Inhibition of A23187-stimulated 15-HETE production in human whole blood ChEMBL. 17305324
IC50 (functional) = 0.3 uM Inhibition of A23187-stimulated PAF production in human whole blood ChEMBL. 17305324
Inhibition (binding) = 16 % Inhibition of sPLA2 in PAPE liposome at 1 uM ChEMBL. 17305324
Inhibition (functional) < 50 % Inhibition of PGF2 alpha production in mouse MC9 cells at 1 uM in presence of arachidonic acid ChEMBL. 17305324
Inhibition (functional) < 50 % Inhibition of PGF2 alpha production in mouse MC9 cells at 1 uM in presence of arachidonic acid ChEMBL. 17305324
Inhibition (functional) = 53 % Inhibition of A23187-stimulated TXB2 production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (functional) = 53 % Inhibition of A23187-stimulated TXB2 production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (functional) = 60 % Inhibition of A23187-stimulated PGF2alpha production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (functional) = 60 % Inhibition of A23187-stimulated LTB4 production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (functional) = 60 % Inhibition of A23187-stimulated PGF2alpha production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (functional) = 60 % Inhibition of A23187-stimulated LTB4 production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (functional) = 72 % Inhibition of A23187-stimulated PGE2 production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (functional) = 72 % Inhibition of A23187-stimulated PGE2 production at 0.3 uM in human whole blood ChEMBL. 17305324
Inhibition (binding) = 73 % Inhibition of cPLA2 alpha in PAPE liposome at 37 nM ChEMBL. 17305324
Inhibition (binding) = 73 % Inhibition of cPLA2 alpha in PAPE liposome at 37 nM ChEMBL. 17305324
Inhibition (binding) = 80 % Inhibition of cPLA2 alpha in PAPC liposome at 37 nM ChEMBL. 17305324
Inhibition (binding) = 80 % Inhibition of cPLA2 alpha in PAPC liposome at 37 nM ChEMBL. 17305324
Kd (binding) = 139 nM Binding affinity to human cPLA2 alpha by isothermal calorimetry ChEMBL. 17305324
Kd (binding) = 139 nM Binding affinity to human cPLA2 alpha by isothermal calorimetry ChEMBL. 17305324

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17305324
Homo sapiens ChEMBL23 17305324

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.
 
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External resources for this compound

Bibliographic References

3 literature references were collected for this gene.

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