Detailed information for compound 607111

Basic information

Technical information
  • TDR Targets ID: 607111
  • Name: 3-[[2-[4-[(3-carboxyphenyl)carbamoyl]phenyl]- 1,3-dioxoisoindole-5-carbonyl]amino]benzoic a cid
  • MW: 549.487 | Formula: C30H19N3O8
  • H donors: 4 H acceptors: 8 LogP: 3.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)Nc1cccc(c1)C(=O)O)Nc1cccc(c1)C(=O)O
  • InChi: 1S/C30H19N3O8/c34-25(31-20-5-1-3-18(13-20)29(38)39)16-7-10-22(11-8-16)33-27(36)23-12-9-17(15-24(23)28(33)37)26(35)32-21-6-2-4-19(14-21)30(40)41/h1-15H,(H,31,34)(H,32,35)(H,38,39)(H,40,41)
  • InChiKey: FORJYIUWZMPOFL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[2-[4-[(3-carboxyphenyl)carbamoyl]phenyl]-1,3-dioxo-isoindoline-5-carbonyl]amino]benzoic acid
  • 3-[[[2-[4-[[(3-carboxyphenyl)amino]-oxomethyl]phenyl]-1,3-dioxo-5-isoindolinyl]-oxomethyl]amino]benzoic acid
  • 3-[[2-[4-[(3-carboxyphenyl)carbamoyl]phenyl]-1,3-diketo-isoindoline-5-carbonyl]amino]benzoic acid
  • 3-[[2-[4-[(3-carboxyphenyl)carbamoyl]phenyl]-1,3-dioxo-isoindol-5-yl]carbonylamino]benzoic acid
  • STK295967
  • Oprea1_003770
  • Oprea1_096820
  • BAS 00165895

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0157 0.1705 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0518 0.1128
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0624 0.5
Brugia malayi Sodium:solute symporter family protein 0.0038 0.0195 0.0425
Loa Loa (eye worm) latrophilin receptor protein 2 0.0064 0.0518 0.1128
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0211 0.0211
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0157 0.1705 1
Brugia malayi Probable ClpP-like protease 0.0157 0.1705 0.3712
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0064 0.0518 0.1128
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.007 0.0152
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0.0624 0.136
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4593 1
Schistosoma mansoni inositol transporter 0.0038 0.0195 0.0425
Trichomonas vaginalis esterase, putative 0.0072 0.0624 0.5
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.007 0.0152
Echinococcus granulosus geminin 0.0167 0.1841 0.401
Echinococcus granulosus peptidase Clp S14 family 0.0103 0.1017 0.2214
Brugia malayi PHD-finger family protein 0.0028 0.007 0.0152
Brugia malayi Latrophilin receptor protein 2 0.0064 0.0518 0.1128
Loa Loa (eye worm) hypothetical protein 0.0157 0.1705 0.3712
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0157 0.1705 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0.0624 0.0624
Brugia malayi TAR-binding protein 0.0383 0.4593 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0331 0.0721
Schistosoma mansoni hypothetical protein 0.0137 0.1457 0.3173
Echinococcus multilocularis geminin 0.0167 0.1841 0.1841
Brugia malayi beta-lactamase family protein 0.0072 0.0624 0.136
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0109 0.1096 0.2387
Loa Loa (eye worm) hypothetical protein 0.0346 0.412 0.8971
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0624 1
Onchocerca volvulus 0.0072 0.0624 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0026 0.0152
Schistosoma mansoni hypothetical protein 0.0129 0.1347 0.2934
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0026 0.0416
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0038 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0072 0.0624 0.136
Schistosoma mansoni inositol transporter 0.0038 0.0195 0.0425
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0157 0.1705 0.5
Schistosoma mansoni hypothetical protein 0.0028 0.007 0.0152
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0064 0.0518 0.1128
Echinococcus granulosus high affinity choline transporter 1 0.0346 0.412 0.8971
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0146 0.0146
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4593 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0157 0.1705 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.007 0.0409
Brugia malayi beta-lactamase 0.0072 0.0624 0.136
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0211 0.046
Brugia malayi hypothetical protein 0.0109 0.1096 0.2387
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1224 0.2665
Echinococcus granulosus sodium:myo inositol cotransporter 0.0038 0.0195 0.0425
Brugia malayi latrophilin 2 splice variant baaae 0.0137 0.1457 0.3173
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0157 0.1705 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0103 0.1017 0.0796
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.007 0.0152
Plasmodium falciparum phd finger protein, putative 0.0028 0.007 0.026
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0648 0.1411
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0891 0.194
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4593 1
Onchocerca volvulus Alhambra homolog 0.0028 0.007 0.1116
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0146 0.0317
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0383 0.4593 1
Brugia malayi jmjC domain containing protein 0.0093 0.0891 0.194
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0157 0.1705 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0054 0.0396 0.2206
Brugia malayi Calcitonin receptor-like protein seb-1 0.0201 0.2267 0.4935
Leishmania major hypothetical protein, conserved 0.0025 0.0026 0.0416
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0157 0.1705 0.3712
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0891 0.0891
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0038 0.0195 0.1146
Loa Loa (eye worm) hypothetical protein 0.0137 0.1457 0.3173
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0064 0.0518 0.0518
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0038 0.0195 0.0425
Loa Loa (eye worm) RNA binding protein 0.0383 0.4593 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0038 0.0195 0.0425
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0454 0.0989
Schistosoma mansoni thyroid hormone receptor 0.0139 0.1479 0.322
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0157 0.1705 0.1705
Loa Loa (eye worm) beta-lactamase 0.0072 0.0624 0.136
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0146 0.0317
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0624 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0109 0.1096 0.2387
Trypanosoma brucei hypothetical protein, conserved 0.0072 0.0624 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0054 0.0396 0.2206
Schistosoma mansoni hypothetical protein 0.0167 0.1841 0.401
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0624 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.2267 0.4935
Toxoplasma gondii ABC1 family protein 0.0072 0.0624 0.3663
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0109 0.1096 0.1096
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0.0624 0.136
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0129 0.1347 0.1347
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0026 0.0416
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0157 0.1705 1
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0624 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0383 0.4593 1
Echinococcus multilocularis high affinity choline transporter 1 0.0346 0.412 0.412
Onchocerca volvulus 0.0049 0.0331 0.5304
Loa Loa (eye worm) hypothetical protein 0.0072 0.0624 0.136
Loa Loa (eye worm) hypothetical protein 0.0028 0.007 0.0152
Schistosoma mansoni hypothetical protein 0.0109 0.1096 0.2387
Loa Loa (eye worm) hypothetical protein 0.0049 0.0328 0.0713
Loa Loa (eye worm) hypothetical protein 0.0038 0.0195 0.0425
Entamoeba histolytica hypothetical protein 0.0109 0.1096 0.5
Plasmodium vivax hypothetical protein, conserved 0.0072 0.0624 0.3565
Echinococcus granulosus tumor protein p63 0.0334 0.3962 0.8626
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0624 0.136
Echinococcus granulosus GPCR family 2 0.0064 0.0518 0.1128
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0459 0.5559 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0026 0.0057
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0331 0.0721
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0038 0.0195 0.0195
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1224 0.2665
Echinococcus multilocularis GPCR, family 2 0.0064 0.0518 0.0518
Echinococcus multilocularis tar DNA binding protein 0.0383 0.4593 0.4593
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0624 0.136
Leishmania major hypothetical protein, conserved 0.0072 0.0624 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0624 0.136
Entamoeba histolytica hypothetical protein 0.0109 0.1096 0.5
Brugia malayi RNA binding protein 0.0383 0.4593 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0.0624 0.136
Onchocerca volvulus 0.0038 0.0195 0.3127
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0026 0.0416
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0201 0.2267 0.4935
Echinococcus multilocularis tumor protein p63 0.0334 0.3962 0.3962
Schistosoma mansoni sodium/solute symporter 0.0038 0.0195 0.0425
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0624 0.5
Echinococcus granulosus sodium:glucose cotransporter 0.0038 0.0195 0.0425
Brugia malayi beta-lactamase family protein 0.0072 0.0624 0.136
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.007 0.0409
Echinococcus granulosus solute carrier family 5 0.0038 0.0195 0.0425
Brugia malayi MH2 domain containing protein 0.0119 0.1224 0.2665
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.007 0.007
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0146 0.0317
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0157 0.1705 1
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4593 1
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0624 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0201 0.2267 0.4935
Schistosoma mansoni hypothetical protein 0.0167 0.1841 0.401
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0103 0.1017 0.0796
Schistosoma mansoni hypothetical protein 0.0064 0.0518 0.1128
Mycobacterium leprae conserved hypothetical protein 0.0072 0.0624 0.1743
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0157 0.1705 1
Brugia malayi Bromodomain containing protein 0.0028 0.007 0.0152
Toxoplasma gondii hypothetical protein 0.0054 0.0396 0.2325
Echinococcus multilocularis thyroid hormone receptor alpha 0.0139 0.1479 0.1479
Echinococcus multilocularis peptidase Clp (S14 family) 0.0103 0.1017 0.1017
Echinococcus granulosus tar DNA binding protein 0.0383 0.4593 1
Brugia malayi GH02984p 0.0346 0.412 0.8971
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0103 0.1017 0.4744
Echinococcus multilocularis solute carrier family 5 0.0038 0.0195 0.0195
Brugia malayi jmjC domain containing protein 0.0034 0.0146 0.0317
Giardia lamblia PHD finger protein 15 0.0028 0.007 0.5
Schistosoma mansoni high-affinity choline transporter 0.0346 0.412 0.8971
Entamoeba histolytica hypothetical protein 0.0109 0.1096 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0624 0.136
Schistosoma mansoni hypothetical protein 0.0064 0.0518 0.1128
Onchocerca volvulus 0.0072 0.0624 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0624 0.136
Schistosoma mansoni hypothetical protein 0.0064 0.0518 0.1128
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0146 0.0317
Echinococcus multilocularis peregrin 0.0028 0.007 0.007
Onchocerca volvulus 0.0072 0.0624 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0038 0.0195 0.0195
Entamoeba histolytica hypothetical protein 0.0109 0.1096 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0157 0.1705 0.3712
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0157 0.1705 1
Mycobacterium leprae Probable lipase LipE 0.0072 0.0624 0.1743
Echinococcus granulosus peregrin 0.0028 0.007 0.0152
Brugia malayi hypothetical protein 0.0025 0.0026 0.0057
Loa Loa (eye worm) TAR-binding protein 0.0383 0.4593 1
Plasmodium vivax hypothetical protein, conserved 0.0028 0.007 0.026
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0064 0.0518 0.0518
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0129 0.1347 0.2934
Loa Loa (eye worm) hypothetical protein 0.0072 0.0624 0.136
Schistosoma mansoni tar DNA-binding protein 0.0383 0.4593 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0064 0.0518 0.1128
Schistosoma mansoni thyroid hormone receptor 0.0139 0.1479 0.322
Schistosoma mansoni hypothetical protein 0.0064 0.0518 0.1128

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 1.136 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.136 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 12.5 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) > 12.5 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Potency (functional) 5.2213 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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

No literature references available for this target.

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