Detailed information for compound 1417707

Basic information

Technical information
  • TDR Targets ID: 1417707
  • Name: 3-chloro-1-(4-methylphenyl)-4-[(4-methylpheny l)amino]pyrrole-2,5-dione
  • MW: 326.777 | Formula: C18H15ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)NC1=C(Cl)C(=O)N(C1=O)c1ccc(cc1)C
  • InChi: 1S/C18H15ClN2O2/c1-11-3-7-13(8-4-11)20-16-15(19)17(22)21(18(16)23)14-9-5-12(2)6-10-14/h3-10,20H,1-2H3
  • InChiKey: VISBCDOLIBBOSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-chloro-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-3-pyrroline-2,5-quinone
  • MLS-0111861.0001
  • ST5188325
  • ZINC00138006

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus B cell leukemia/lymphoma 2 related protein A1a 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni biogenic amine (5HT) receptor 0.0248 0.4921 0.9087
Echinococcus granulosus survival motor neuron protein 1 0.0486 1 1
Brugia malayi TAR-binding protein 0.0192 0.3744 0.3744
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.1568 0.1568
Brugia malayi RNA recognition motif domain containing protein 0.0192 0.3744 0.3744
Trypanosoma cruzi cruzipain precursor, putative 0.0062 0.0969 1
Loa Loa (eye worm) TAR-binding protein 0.0192 0.3744 0.3744
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0433 0.6063
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.0969 1
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0714 0.7875
Onchocerca volvulus 0.0054 0.08 0.1703
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0424 0.0424
Loa Loa (eye worm) hypothetical protein 0.0054 0.08 0.08
Leishmania major cathepsin L-like protease 0.0062 0.0969 1
Toxoplasma gondii exonuclease III APE 0.0037 0.0433 0.4775
Loa Loa (eye worm) apoptosis regulator protein 0.01 0.1782 0.1782
Brugia malayi hypothetical protein 0.0032 0.0338 0.0338
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0312 0.0312
Brugia malayi hypothetical protein 0.005 0.0714 0.0714
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0056 0.0855 0.8824
Plasmodium vivax SET domain protein, putative 0.0029 0.0276 0.3869
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0276 0.0276
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0424 0.0784
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0276 0.0276
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.0433 1
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.0969 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0433 0.0433
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0424 0.4377
Schistosoma mansoni tar DNA-binding protein 0.0192 0.3744 0.6914
Leishmania major cathepsin L-like protease 0.0062 0.0969 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1075 0.1075
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Brugia malayi RNA binding protein 0.0192 0.3744 0.3744
Mycobacterium ulcerans glutaminase 0.0271 0.5415 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0276 0.0276
Schistosoma mansoni glutaminase 0.0271 0.5415 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0424 0.0784
Schistosoma mansoni ap endonuclease 0.0037 0.0433 0.0799
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0424 0.0424
Schistosoma mansoni hypothetical protein 0.0022 0.013 0.024
Brugia malayi hypothetical protein 0.0146 0.2768 0.2768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.1568 0.1568
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0424 0.0784
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0276 0.0276
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0099 0.1765 0.1765
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0424 0.4377
Schistosoma mansoni tar DNA-binding protein 0.0192 0.3744 0.6914
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0906 0.0906
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0424 0.9808
Loa Loa (eye worm) hypothetical protein 0.0237 0.4696 0.4696
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0906 0.9347
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0433 0.0433
Leishmania major cathepsin L-like protease 0.0062 0.0969 1
Schistosoma mansoni hypothetical protein 0.0164 0.3146 0.581
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.01 0.1782 0.1782
Schistosoma mansoni ap endonuclease 0.0037 0.0433 0.0799
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Onchocerca volvulus 0.0099 0.1765 0.3759
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0433 0.0152
Leishmania major hypothetical protein, conserved 0.005 0.0714 0.736
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Schistosoma mansoni hypothetical protein 0.0067 0.1075 0.1986
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0906 0.095
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.01 0.1782 0.1782
Loa Loa (eye worm) hypothetical protein 0.0248 0.4921 0.4921
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1568 0.2896
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0714 0.0714
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0906 0.1673
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.01 0.1782 0.1782
Loa Loa (eye worm) hypothetical protein 0.0067 0.1075 0.1075
Schistosoma mansoni hypothetical protein 0.0031 0.0312 0.0577
Schistosoma mansoni tar DNA-binding protein 0.0192 0.3744 0.6914
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0433 0.4463
Echinococcus multilocularis geminin 0.0164 0.3146 0.3146
Echinococcus multilocularis GPCR, family 2 0.0031 0.0312 0.0312
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1568 0.2896
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0433 0.4463
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0424 0.0424
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0714 1
Schistosoma mansoni tar DNA-binding protein 0.0192 0.3744 0.6914
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0424 0.0784
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0424 0.0424
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0192 0.3744 0.3744
Schistosoma mansoni survival motor neuron protein 0.0099 0.1765 0.326
Echinococcus multilocularis tumor protein p63 0.0368 0.7475 0.7475
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0714 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0433 0.0799
Onchocerca volvulus 0.0146 0.2768 0.5895
Schistosoma mansoni hypothetical protein 0.0031 0.0312 0.0577
Loa Loa (eye worm) hypothetical protein 0.0146 0.2768 0.2768
Echinococcus multilocularis serotonin receptor 0.0248 0.4921 0.4921
Echinococcus granulosus GPCR family 2 0.0031 0.0312 0.0312
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0906 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0276 0.051
Loa Loa (eye worm) hypothetical protein 0.01 0.1782 0.1782
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0276 0.051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.3985 0.3985
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.1568 0.1568
Echinococcus granulosus tumor protein p63 0.0368 0.7475 0.7475
Echinococcus granulosus tar DNA binding protein 0.0192 0.3744 0.3744
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0906 0.095
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Onchocerca volvulus 0.0029 0.0276 0.0588
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0433 0.4463
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0424 0.0424
Loa Loa (eye worm) RNA binding protein 0.0192 0.3744 0.3744
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0022 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.0237 0.4696 0.4696
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0276 0.051
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0312 0.0312
Brugia malayi glutaminase DH11.1 0.0271 0.5415 0.5415
Schistosoma mansoni hypothetical protein 0.0031 0.0312 0.0577
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0906 0.1673
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.01 0.1782 0.329
Schistosoma mansoni hypothetical protein 0.0099 0.1765 0.326
Echinococcus granulosus geminin 0.0164 0.3146 0.3146
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0022 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.0031 0.0312 0.0312
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0433 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.1733 0.1733
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1568 0.2896
Trypanosoma cruzi major cysteine proteinase, putative 0.0049 0.0688 0.7098
Onchocerca volvulus Huntingtin homolog 0.0237 0.4696 1
Trichomonas vaginalis glutaminase, putative 0.0271 0.5415 1
Schistosoma mansoni hypothetical protein 0.0031 0.0312 0.0577
Brugia malayi Pre-SET motif family protein 0.0204 0.3985 0.3985
Trichomonas vaginalis set domain proteins, putative 0.0232 0.4583 0.8464
Echinococcus multilocularis survival motor neuron protein 1 0.0486 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0433 0.0433
Loa Loa (eye worm) hypothetical protein 0.0098 0.1733 0.1733
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0433 0.6063
Schistosoma mansoni apoptosis regulator bax 0.01 0.1782 0.329
Schistosoma mansoni hypothetical protein 0.0164 0.3146 0.581
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.01 0.1782 0.1782
Loa Loa (eye worm) hypothetical protein 0.0248 0.4921 0.4921
Schistosoma mansoni hypothetical protein 0.01 0.1782 0.329
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0312 0.0312
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0714 0.736
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0714 0.736
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0906 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Onchocerca volvulus Huntingtin homolog 0.0237 0.4696 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0433 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0433 0.0799
Onchocerca volvulus 0.0232 0.4583 0.9759
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.0969 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.1568 0.1568
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.08 0.1477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.1568 0.1568
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0036 0.0424 0.0424
Loa Loa (eye worm) glutaminase 2 0.0271 0.5415 0.5415
Echinococcus granulosus biogenic amine 5HT receptor 0.0248 0.4921 0.4921
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0312 0.0312
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0312 0.0312
Schistosoma mansoni hypothetical protein 0.01 0.1782 0.329
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0906 0.0906
Loa Loa (eye worm) glutaminase 0.0271 0.5415 0.5415
Loa Loa (eye worm) hypothetical protein 0.0486 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0276 0.3047
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0253 0.0253
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0424 0.4377
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0714 0.5306
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0424 0.0424
Brugia malayi hypothetical protein 0.0237 0.4696 0.4696
Echinococcus multilocularis tar DNA binding protein 0.0192 0.3744 0.3744
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0424 0.0784
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0424 0.0424
Brugia malayi Pre-SET motif family protein 0.0029 0.0276 0.0276
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0433 0.0433
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.01 0.1782 0.1782
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0312 0.0312
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.0969 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.1733 0.1733
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0714 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0276 0.051
Echinococcus multilocularis serotonin receptor 0.0248 0.4921 0.4921
Schistosoma mansoni hypothetical protein 0.01 0.1782 0.329
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.1733 0.1733
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0906 0.095
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0433 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0312 0.0312
Schistosoma mansoni tar DNA-binding protein 0.0192 0.3744 0.6914

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 um PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ] ChEMBL. No reference
IC50 (binding) = 2.54 um PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ] ChEMBL. No reference
IC50 (binding) > 100 um PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (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

No literature references available for this target.

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