Detailed information for compound 130329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.895 | Formula: C23H23ClN2O
  • H donors: 1 H acceptors: 2 LogP: 5.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccc(cc1)C)Nc1ccc(cc1Cl)C)CCc1ccncc1
  • InChi: 1S/C23H23ClN2O/c1-16-3-7-19(8-4-16)23(26-21-9-5-17(2)15-20(21)24)22(27)10-6-18-11-13-25-14-12-18/h3-5,7-9,11-15,23,26H,6,10H2,1-2H3
  • InChiKey: XJCCBILBHUUZJE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0713 0.0713
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0713 0.1236
Entamoeba histolytica CAAX prenyl protease, putative 0.0073 0.1853 0.3212
Plasmodium vivax glutathione reductase, putative 0.0051 0.1081 0.4414
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0713 0.1693
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0121 0.0138
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0073 0.1853 0.3212
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1534 0.1534
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.3353 0.8814
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0553 0.0553
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.031 0.0537
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0713 0.0815
Echinococcus multilocularis CAAX prenyl protease 2 0.0185 0.5769 0.5769
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0921 0.0921
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0088 0.2392 0.2392
Echinococcus granulosus geminin 0.0167 0.5158 0.5158
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.0371 0.1386
Brugia malayi Thioredoxin reductase 0.0051 0.1081 0.1112
Entamoeba histolytica Ran family GTPase 0.0021 0.0046 0.0079
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0088 0.2392 1
Entamoeba histolytica CAAX amino terminal protease family 0.0038 0.0642 0.1112
Echinococcus granulosus caax prenyl protease 1 0.0073 0.1853 0.1853
Echinococcus multilocularis importin subunit beta 1 0.0029 0.031 0.031
Toxoplasma gondii thioredoxin reductase 0.0051 0.1081 0.4414
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0713 0.2845
Loa Loa (eye worm) peptidase family M48 containing protein 0.0073 0.1853 0.1853
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0642 0.1687
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.3804 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0095 0.2631 0.2631
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0046 0.0079
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.2392 1
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0073 0.1853 0.3212
Trichomonas vaginalis glutaminase, putative 0.027 0.8745 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.1081 0.1081
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0046 0.0079
Loa Loa (eye worm) glutathione reductase 0.0051 0.1081 0.1081
Loa Loa (eye worm) hypothetical protein 0.0185 0.5769 0.5769
Entamoeba histolytica CAAX amino terminal protease family 0.0038 0.0642 0.1112
Brugia malayi Importin beta-1 subunit 0.0029 0.031 0.0319
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 0.2392 1
Toxoplasma gondii CAAX amino terminal protease family protein 0.0038 0.0642 0.254
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1534 0.2659
Schistosoma mansoni hypothetical protein 0.0036 0.0553 0.0553
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0073 0.1853 0.2119
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.1081 0.4414
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.3353 0.8814
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0046 0.0079
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0073 0.1853 0.3212
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0713 0.1236
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.3353 0.8814
Brugia malayi glutathione reductase 0.0051 0.1081 0.1112
Mycobacterium ulcerans integral membrane protein 0.0038 0.0642 0.0734
Toxoplasma gondii exonuclease III APE 0.004 0.0713 0.2845
Plasmodium falciparum protease, putative 0.0038 0.0642 0.254
Brugia malayi Peptidase family M48 containing protein 0.0073 0.1853 0.1906
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0038 0.0642 0.1687
Echinococcus multilocularis geminin 0.0167 0.5158 0.5158
Schistosoma mansoni hypothetical protein 0.0036 0.0553 0.0553
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.1534 0.6343
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 0.2392 1
Schistosoma mansoni ran 0.0021 0.0046 0.0046
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0121 0.0138
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0921 0.0948
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0921 0.0921
Treponema pallidum hypothetical protein 0.0038 0.0642 0.134
Trypanosoma brucei trypanothione reductase 0.0051 0.1081 0.1874
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0713 0.1236
Mycobacterium ulcerans glutaminase 0.027 0.8745 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.031 0.031
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0713 0.1236
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0221 0.7032 0.7032
Entamoeba histolytica hypothetical protein 0.0023 0.0121 0.0209
Mycobacterium tuberculosis Probable reductase 0.0116 0.3353 0.8814
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.133 0.2793
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0553 0.0553
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1534 0.1534
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.1081 0.2843
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0221 0.7032 0.7032
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.133 0.3496
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.1534 0.1534
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0073 0.1853 0.3212
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0046 0.0046
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.031 0.0537
Loa Loa (eye worm) hypothetical protein 0.0088 0.2392 0.2392
Plasmodium falciparum glutathione reductase 0.0051 0.1081 0.4414
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.3804 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0713 0.1236
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.1081 0.1081
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0185 0.5769 0.6597
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.133 0.133
Echinococcus granulosus CAAX prenyl protease 2 0.0185 0.5769 0.5769
Echinococcus multilocularis caax prenyl protease 1 0.0073 0.1853 0.1853
Schistosoma mansoni peptidase Clp (S14 family) 0.0088 0.2392 0.2392
Toxoplasma gondii hypothetical protein 0.0038 0.0642 0.254
Plasmodium vivax importin-beta 2, putative 0.0029 0.031 0.1127
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0149 0.0171
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0121 0.0138
Mycobacterium ulcerans hypothetical protein 0.0038 0.0642 0.0734
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.1081 0.1874
Plasmodium falciparum importin beta, putative 0.0029 0.031 0.1127
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1534 0.1754
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.0371 0.1386
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.3804 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0553 0.0553
Brugia malayi Probable ClpP-like protease 0.0088 0.2392 0.2461
Onchocerca volvulus 0.0095 0.2631 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0116 0.3353 0.8685
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.1534 0.1534
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0185 0.5769 1
Schistosoma mansoni hypothetical protein 0.0306 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1534 0.1754
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.3353 0.8814
Loa Loa (eye worm) hypothetical protein 0.0298 0.9721 0.9721
Brugia malayi Trypsin family protein 0.0095 0.2631 0.2706
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.2392 0.2735
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.1081 0.1081
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0121 0.0209
Schistosoma mansoni glutaminase 0.027 0.8745 0.8745
Leishmania major trypanothione reductase 0.0051 0.1081 0.1874
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0921 0.0921
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0713 0.1236
Entamoeba histolytica CAAX prenyl protease family 0.0185 0.5769 1
Echinococcus multilocularis GPCR, family 2 0.0036 0.0553 0.0553
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0553 0.0569
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0298 0.9721 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.2392 0.2735
Echinococcus multilocularis snurportin 1 0.0306 1 1
Brugia malayi glutaminase DH11.1 0.027 0.8745 0.8996
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0038 0.0642 0.1687
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0921 0.0921
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0046 0.0046
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0149 0.0171
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0713 0.0815
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0921 0.0921
Schistosoma mansoni importin beta-1 0.0029 0.031 0.031
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0046 0.0079
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0185 0.5769 0.5769
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0553 0.0569
Schistosoma mansoni hypothetical protein 0.0036 0.0553 0.0553
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.2392 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0046 0.0047
Trichomonas vaginalis ran, putative 0.0021 0.0046 0.0052
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.133 0.3496
Schistosoma mansoni hypothetical protein 0.0167 0.5158 0.5158
Loa Loa (eye worm) glutaminase 2 0.027 0.8745 0.8745
Leishmania major GTP-binding protein, putative 0.0021 0.0046 0.0079
Schistosoma mansoni ap endonuclease 0.004 0.0713 0.0713
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0185 0.5769 1
Echinococcus granulosus GPCR family 2 0.0036 0.0553 0.0553
Trypanosoma brucei CAAX amino terminal protease, putative 0.0185 0.5769 1
Schistosoma mansoni hypothetical protein 0.0036 0.0553 0.0553
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1534 0.1754
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0713 0.0713
Loa Loa (eye worm) hypothetical protein 0.0095 0.2631 0.2631
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0073 0.1853 0.2119
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0306 1 1
Mycobacterium ulcerans hypothetical protein 0.0038 0.0642 0.0734
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0088 0.2392 0.5888
Brugia malayi Calcitonin receptor-like protein seb-1 0.0112 0.3242 0.3335
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0185 0.5769 0.5769
Brugia malayi CAAX amino terminal protease family protein 0.0185 0.5769 0.5935
Plasmodium vivax protease, putative 0.0038 0.0642 0.254
Brugia malayi latrophilin 2 splice variant baaae 0.0077 0.1997 0.2055
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.3353 0.8814
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0088 0.2392 0.2392
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0185 0.5769 1
Mycobacterium tuberculosis Probable integral membrane protein 0.0038 0.0642 0.1687
Loa Loa (eye worm) hypothetical protein 0.0095 0.2631 0.2631
Toxoplasma gondii hypothetical protein 0.003 0.0371 0.1386
Loa Loa (eye worm) hypothetical protein 0.0077 0.1997 0.1997
Giardia lamblia Hypothetical protein 0.0185 0.5769 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0095 0.2631 0.2631
Brugia malayi RNA, U transporter 1 0.0081 0.2156 0.2218
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0713 0.0713
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0088 0.2392 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0088 0.2392 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0088 0.2392 1
Loa Loa (eye worm) glutaminase 0.027 0.8745 0.8745
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0713 0.0734
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0713 0.0815
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.031 0.1127
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0713 0.2845
Toxoplasma gondii hypothetical protein 0.0038 0.0642 0.254
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0921 0.0921
Plasmodium falciparum thioredoxin reductase 0.0051 0.1081 0.4414
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.3804 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.0553
Schistosoma mansoni ap endonuclease 0.004 0.0713 0.0713
Schistosoma mansoni hypothetical protein 0.0077 0.1997 0.1997
Toxoplasma gondii CAAX metallo endopeptidase 0.0073 0.1853 0.7702
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0713 0.1875
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0046 0.0046
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0112 0.3242 0.3242
Schistosoma mansoni ran 0.0021 0.0046 0.0046
Leishmania major importin beta-1 subunit, putative 0.0023 0.0121 0.0209
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.0073 0.1853 0.1853
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.133 0.133
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0921 0.0921
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1534 0.4033
Schistosoma mansoni hypothetical protein 0.0167 0.5158 0.5158
Loa Loa (eye worm) hypothetical protein 0.0029 0.031 0.031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0921 0.0921

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor ChEMBL. 15115386
Ki (binding) > 10000 nM Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor ChEMBL. 15115386

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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