Detailed information for compound 28831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.888 | Formula: C21H24ClN3O
  • H donors: 0 H acceptors: 3 LogP: 5.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(n1c(CC)nc2c1nccc2c1ccc(cc1Cl)C(=O)C)C
  • InChi: 1S/C21H24ClN3O/c1-5-7-13(3)25-19(6-2)24-20-17(10-11-23-21(20)25)16-9-8-15(14(4)26)12-18(16)22/h8-13H,5-7H2,1-4H3
  • InChiKey: ZGWRELXRQFHBLR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Corticotropin releasing factor receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Corticotropin releasing factor receptor   411 aa 388 aa 31.2 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor   411 aa 330 aa 22.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c Corticotropin releasing factor receptor   411 aa 400 aa 25.8 %
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Corticotropin releasing factor receptor   411 aa 402 aa 27.6 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor   411 aa 394 aa 29.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.0361 0.2201
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0308 0.1727 0.2926
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Brugia malayi polk-prov protein 0.003 0.0058 0.0066
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.1577 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0999 0.587 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0051 0.0016
Loa Loa (eye worm) pigment dispersing factor receptor c 0.009 0.0419 0.2611
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0131 0.0662 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.1088 0.7325
Trypanosoma brucei DNA polymerase IV, putative 0.0033 0.0078 0.1176
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Treponema pallidum penicillin-binding protein (pbp-3) 0.1449 0.857 0.8568
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0051 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.0361 0.2201
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0114 0.056 0.0953
Treponema pallidum penicillin-binding protein (pbp-1) 0.1688 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0029 0.0049 0.0068
Echinococcus multilocularis dna polymerase kappa 0.004 0.0116 0.1099
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0131 0.0662 0.4326
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0999 0.587 1
Mycobacterium ulcerans glutaminase 0.0265 0.1467 0.1699
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Echinococcus granulosus GPCR family 2 0.0029 0.0049 0.0068
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0114 0.0563 0.8395
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0131 0.0662 0.4326
Trichomonas vaginalis set domain proteins, putative 0.023 0.1255 0.2569
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0013 0.0203
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0537 0.3097 0.5276
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0013 0.0203
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0114 0.056 0.3602
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0106 0.0514 0.3278
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0051 0.0016
Schistosoma mansoni glutaminase 0.0265 0.1467 1
Trichomonas vaginalis glutaminase, putative 0.0265 0.1467 0.3048
Schistosoma mansoni lipoxygenase 0.008 0.0357 0.2172
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0051 0.0016
Trypanosoma brucei unspecified product 0.0033 0.0078 0.1176
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0131 0.0662 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.0361 0.512
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.1577 1
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0116 0.012
Onchocerca volvulus 0.0081 0.0361 0.2574
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0537 0.3097 0.5265
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0131 0.0662 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0013 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0114 0.056 0.0638
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0131 0.0662 0.4151
Plasmodium vivax SET domain protein, putative 0.0029 0.0051 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0114 0.056 0.3602
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.0361 0.5086
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Brugia malayi Pre-SET motif family protein 0.0202 0.1088 0.7325
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0029 0.0049 0.0068
Brugia malayi Calcitonin receptor-like protein seb-1 0.009 0.0419 0.2611
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0051 0.0036
Echinococcus multilocularis transcription factor Dp 1 0.0076 0.0332 0.4612
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.0708 0.1206
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0013 0.0023
Loa Loa (eye worm) hypothetical protein 0.0081 0.0361 0.2201
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0999 0.587 0.6845
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0114 0.056 0.8336
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0452 0.259 0.4413
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0537 0.3097 0.3604
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Brugia malayi latrophilin 2 splice variant baaae 0.0062 0.0248 0.1402
Brugia malayi glutaminase DH11.1 0.0265 0.1467 1
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0116 0.1755
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.0708 0.0811
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0131 0.0662 0.4326
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0779 0.4548 0.5299
Schistosoma mansoni hypothetical protein 0.0062 0.0248 0.1402
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0051 0.0103
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0116 0.1755
Treponema pallidum fructose-bisphosphate aldolase 0.0283 0.1577 0.1566
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1688 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.0708 0.1185
Loa Loa (eye worm) glutaminase 2 0.0265 0.1467 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0114 0.056 0.8448
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0114 0.0563 0.8384
Chlamydia trachomatis transglycolase/transpeptidase 0.0761 0.444 0.4432
Echinococcus granulosus dna polymerase kappa 0.004 0.0116 0.1159
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0051 0.0036
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0242 0.1328 0.2263
Loa Loa (eye worm) glutaminase 0.0265 0.1467 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0114 0.056 0.8325
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Treponema pallidum penicillin-binding protein (pbp-2) 0.0779 0.4548 0.454
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Loa Loa (eye worm) hypothetical protein 0.0029 0.0051 0.0016
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0131 0.0662 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0283 0.1577 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0452 0.259 0.44
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Schistosoma mansoni lipoxygenase 0.0114 0.0563 0.3627
Echinococcus granulosus transcription factor Dp 1 0.0076 0.0332 0.4648
Loa Loa (eye worm) hypothetical protein 0.0062 0.0248 0.1402
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.009 0.0419 0.2611
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0308 0.1727 0.2002
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.1577 0.3296
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0114 0.056 0.0638
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0058 0.0879
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0131 0.0662 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Onchocerca volvulus 0.023 0.1255 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0051 0.0016
Loa Loa (eye worm) hypothetical protein 0.003 0.0058 0.0066
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0116 0.1755
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0051 0.0016
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0131 0.0662 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0419 0.2611
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0058 0.0879
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1449 0.857 1
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0116 0.012
Trichomonas vaginalis conserved hypothetical protein 0.0779 0.4548 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0779 0.4548 0.7742
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0308 0.1727 0.2942

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1 nM In vitro binding affinity to the CRF receptor in rat cortical homogenates ChEMBL. 12467631
Ki (binding) = 1 nM In vitro binding affinity to the CRF receptor in rat cortical homogenates ChEMBL. 12467631

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.
 
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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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