Detailed information for compound 1785950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.485 | Formula: C22H20N4O2S
  • H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C1=N[C@@H]([C@H](C(=O)N)C)c2c(c3c1c(C)c(s3)C)c(no2)C
  • InChi: 1S/C22H20N4O2S/c1-10-13(4)29-21-16(10)19(15-7-5-14(9-23)6-8-15)25-18(11(2)22(24)27)20-17(21)12(3)26-28-20/h5-8,11,18H,1-4H3,(H2,24,27)/t11-,18+/m1/s1
  • InChiKey: AVHQENNJMVDDPS-ZMZPIMSZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain containing 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis bromodomain containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Giardia lamblia Kinase, putative Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Toxoplasma gondii bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Candida albicans two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Onchocerca volvulus Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Schistosoma japonicum ko:K08871 bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis histone acetyltransferase gcn5, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus multilocularis Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Neospora caninum bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Candida albicans two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus granulosus bromodomain containing 2 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Schistosoma mansoni bromodomain-containing protein 3 brd3 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein 4, brd4, putative Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Loa Loa (eye worm) bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus multilocularis bromodomain containing 2 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
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
Entamoeba histolytica bromodomain-containing protein 0.0038 0.0906 0.232
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0031 0.0626 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.1465 0.1466
Toxoplasma gondii thioredoxin reductase 0.0089 0.2776 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Entamoeba histolytica bromodomain-containing protein 0.0038 0.0906 0.232
Brugia malayi Pre-SET motif family protein 0.0031 0.064 0.0559
Trypanosoma cruzi polo-like protein kinase, putative 0.0099 0.3138 1
Toxoplasma gondii bromodomain-containing protein 0.0038 0.0906 0.1302
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Onchocerca volvulus Serine\/threonine kinase homolog 0.0099 0.3138 0.3121
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Trichomonas vaginalis bromodomain containing protein, putative 0.0053 0.1465 0.1466
Leishmania major DNA polymerase eta, putative 0.0047 0.1217 0.3389
Loa Loa (eye worm) glutathione reductase 0.0089 0.2776 0.3485
Trypanosoma cruzi trypanothione reductase, putative 0.0031 0.0626 0.1356
Trichomonas vaginalis glutathione reductase, putative 0.0031 0.0626 0.0469
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.064 0.1404
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Mycobacterium tuberculosis Probable dehydrogenase 0.0203 0.6992 0.8898
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0031 0.0626 0.1994
Plasmodium falciparum glutathione reductase 0.0089 0.2776 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0597 0.1258
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Echinococcus multilocularis dna polymerase eta 0.0047 0.1217 0.3389
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Brugia malayi glutathione reductase 0.0089 0.2776 0.3485
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.064 0.0418
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0099 0.3138 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0031 0.0626 0.0519
Brugia malayi Bromodomain containing protein 0.0086 0.2673 0.3345
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Schistosoma mansoni DNA polymerase eta 0.0047 0.1217 0.1008
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0203 0.6992 0.8898
Trichomonas vaginalis bromodomain-containing protein, putative 0.0086 0.2673 0.2903
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0031 0.0626 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0031 0.0626 0.0404
Schistosoma mansoni kinase 0.005 0.1342 0.1136
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.0702 0.0354
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0031 0.0626 0.1356
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Trypanosoma cruzi trypanothione reductase, putative 0.0089 0.2776 0.8756
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0031 0.0626 0.1356
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.064 0.1404
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0031 0.0626 0.1994
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0023 0.0323 0.0125
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0031 0.0626 0.1994
Plasmodium vivax SET domain protein, putative 0.0031 0.064 0.0064
Echinococcus granulosus thioredoxin glutathione reductase 0.0089 0.2796 0.8824
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0089 0.2776 0.3349
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.3138 0.3454
Onchocerca volvulus 0.0247 0.8644 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0203 0.6992 0.8898
Brugia malayi Pre-SET motif family protein 0.0217 0.7532 1
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.3138 0.3454
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trypanosoma cruzi polo-like protein kinase, putative 0.0099 0.3138 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0031 0.0626 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.064 0.0064
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.064 0.0418
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.3138 0.3454
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0217 0.7532 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0023 0.0323 0.0125
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.1217 0.1349
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.1217 0.3877
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.0702 0.1618
Giardia lamblia Kinase, putative 0.0038 0.0906 0.232
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0906 0.0801
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.3138 0.2975
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Treponema pallidum NADH oxidase 0.0031 0.0626 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0031 0.0626 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.3138 0.3454
Onchocerca volvulus 0.0038 0.0906 0.0333
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0031 0.0626 0.1356
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0232 0.0738
Loa Loa (eye worm) hypothetical protein 0.0031 0.064 0.0559
Loa Loa (eye worm) thioredoxin reductase 0.0089 0.2776 0.3485
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.3138 0.3454
Echinococcus multilocularis bromodomain containing 2 0.0086 0.2673 0.8402
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Plasmodium falciparum thioredoxin reductase 0.0089 0.2776 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2673 0.3345
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.1293 0.1262
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0031 0.0626 0.054
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0225 0.783 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0099 0.3138 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Brugia malayi serine/threonine-protein kinase plk-2 0.0099 0.3138 0.3981
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0203 0.6992 0.8898
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0099 0.3138 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0031 0.0626 1
Trypanosoma brucei unspecified product 0.002 0.0232 0.0738
Plasmodium vivax thioredoxin reductase, putative 0.0089 0.2776 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.064 0.0418
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.1293 0.1262
Echinococcus multilocularis Bromodomain containing protein 0.0038 0.0906 0.232
Trichomonas vaginalis bromodomain-containing protein, putative 0.0086 0.2673 0.2903
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0203 0.6992 0.8898
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0031 0.0626 0.1994
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.1217 0.3389
Trichomonas vaginalis histone acetyltransferase gcn5, putative 0.0038 0.0906 0.0801
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Brugia malayi Bromodomain containing protein 0.0086 0.2673 0.3345
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.064 0.0418
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0031 0.0626 0.1356
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0232 0.0738
Plasmodium vivax glutathione reductase, putative 0.0089 0.2776 1
Giardia lamblia Kinase, PLK 0.0099 0.3138 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0031 0.0626 0.1356
Giardia lamblia NADH oxidase lateral transfer candidate 0.0031 0.0626 0.1356
Trichomonas vaginalis mercuric reductase, putative 0.0031 0.0626 0.0469
Trichomonas vaginalis set domain proteins, putative 0.0247 0.8644 1
Echinococcus granulosus bromodomain containing 2 0.0086 0.2673 0.8402
Mycobacterium tuberculosis Probable oxidoreductase 0.0225 0.783 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0906 0.0801
Trypanosoma brucei trypanothione reductase 0.0089 0.2776 0.8848
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0225 0.783 1
Echinococcus granulosus dna polymerase eta 0.0047 0.1217 0.3389
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.3138 0.3454
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0086 0.2673 0.25
Entamoeba histolytica bromodomain-containing protein 0.0038 0.0906 0.232
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.3138 0.3454
Echinococcus multilocularis thioredoxin glutathione reductase 0.0089 0.2796 0.8824
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Leishmania major trypanothione reductase 0.0089 0.2776 0.8756
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Trichomonas vaginalis bromodomain containing protein, putative 0.0038 0.0906 0.0801
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0031 0.0626 0.1356
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0225 0.783 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.1465 0.1466
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0099 0.3138 0.3981
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0031 0.0626 0.1356
Loa Loa (eye worm) hypothetical protein 0.0047 0.1217 0.1349
Loa Loa (eye worm) bromodomain containing protein 0.0038 0.0906 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.1253 0.1214
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0031 0.0626 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0232 0.0738
Brugia malayi Thioredoxin reductase 0.0089 0.2776 0.3485
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.1465 0.1466
Brugia malayi hypothetical protein 0.0033 0.0694 0.0633
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1465 0.1466
Mycobacterium tuberculosis Probable reductase 0.0203 0.6992 0.8898
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0099 0.3138 1
Trypanosoma brucei polo-like protein kinase 0.0099 0.3138 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0232 0.0738
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.064 0.1404
Trichomonas vaginalis bromodomain-containing protein 4, brd4, putative 0.0038 0.0906 0.0801
Leishmania major DNA polymerase eta, putative 0.0033 0.0702 0.1618

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.25 uM Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA ChEMBL. 24900758
IC50 (binding) = 0.71 uM Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs ChEMBL. 24900758

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

1 literature reference was collected for this gene.

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