Detailed information for compound 1786674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.695 | Formula: C33H39N5O2
  • H donors: 3 H acceptors: 2 LogP: 4.95 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1Cc2c(C1)cc(cc2)NC(=O)c1ccc(c(c1)Nc1ccccc1)C(=O)N1CCC(CC1)C1CCCN1
  • InChi: 1S/C33H39N5O2/c1-2-37-21-25-10-12-28(19-26(25)22-37)36-32(39)24-11-13-29(31(20-24)35-27-7-4-3-5-8-27)33(40)38-17-14-23(15-18-38)30-9-6-16-34-30/h3-5,7-8,10-13,19-20,23,30,34-35H,2,6,9,14-18,21-22H2,1H3,(H,36,39)
  • InChiKey: DRWIINODRIXUJU-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
Homo sapiens lysine (K)-specific demethylase 5A Starlite/ChEMBL References
Homo sapiens PHD finger protein 23 Starlite/ChEMBL References
Homo sapiens tumor protein p53 binding protein 1 Starlite/ChEMBL References
Homo sapiens ubiquitin-like with PHD and ring finger domains 1 Starlite/ChEMBL References
Homo sapiens chromobox homolog 7 Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 3 (Drosophila) Starlite/ChEMBL References
Homo sapiens mbt domain containing 1 Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 4 (Drosophila) Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL References
Homo sapiens Scm-like with four mbt domains 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR011011,Zinc finger, FYVE/PHD-type,domain-containing Get druggable targets OG5_127370 All targets in OG5_127370
Neospora caninum hypothetical protein Get druggable targets OG5_127370 All targets in OG5_127370
Toxoplasma gondii hypothetical protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis lysine specific demethylase 5A Get druggable targets OG5_127370 All targets in OG5_127370
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus SAM and MBT domain containing protein Get druggable targets OG5_133554 All targets in OG5_133554
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus Jumonji AT rich interactive domain 1B Get druggable targets OG5_127370 All targets in OG5_127370
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum Scm-like with four MBT domains protein 1, putative Get druggable targets OG5_133554 All targets in OG5_133554
Candida albicans similar to S. cerevisiae YJR119C Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus lysine specific demethylase 5A Get druggable targets OG5_127370 All targets in OG5_127370
Brugia malayi mbt repeat family protein Get druggable targets OG5_131594 All targets in OG5_131594
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Histone demethylase rbr-2, putative Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma mansoni jumonji/arid domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B Get druggable targets OG5_127370 All targets in OG5_127370
Babesia bovis jmjC transcription factor, putative Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus multilocularis SAM and MBT domain containing protein Get druggable targets OG5_133554 All targets in OG5_133554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131594 All targets in OG5_131594
Schistosoma japonicum expressed protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) Get druggable targets OG5_133554 All targets in OG5_133554
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Onchocerca volvulus Polycomb protein Sfmbt homolog Get druggable targets OG5_131594 All targets in OG5_131594
Candida albicans similar to S. cerevisiae YJR119C Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma mansoni jumonji/arid domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
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
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0392 0.3615 0.6074
Loa Loa (eye worm) matrixin family protein 0.0159 0.1274 0.2459
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0066 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0043 0.0108 0.0208
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.2874 0.2874
Echinococcus multilocularis lamin dm0 0.0047 0.0146 0.0245
Echinococcus granulosus tumor protein p63 0.0294 0.2633 0.4425
Brugia malayi Matrixin family protein 0.0066 0.0336 0.0649
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0047 0.0146 0.0281
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0115 0.0828 0.1392
Brugia malayi Matrixin family protein 0.0066 0.0336 0.0649
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0109 0.0771 0.1296
Toxoplasma gondii PLU-1 family protein 0.0053 0.0204 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0137 0.1049 0.1762
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0087 0.0145
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.0795 0.0795
Loa Loa (eye worm) hypothetical protein 0.0066 0.0336 0.0649
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0104 0.0719 1
Plasmodium falciparum thioredoxin reductase 0.0041 0.0087 1
Brugia malayi intermediate filament protein 0.0047 0.0146 0.0281
Schistosoma mansoni hypothetical protein 0.0109 0.0771 0.0771
Echinococcus granulosus polycomb protein SCMH1 0.0318 0.2874 0.483
Echinococcus granulosus SAM and MBT domain containing protein 0.0461 0.4308 0.7239
Loa Loa (eye worm) hypothetical protein 0.0047 0.0146 0.0281
Schistosoma mansoni chromobox protein 0.0236 0.2047 0.2047
Echinococcus multilocularis musashi 0.0047 0.0146 0.0245
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0104 0.0719 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0033 0.0005 0.0005
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0392 0.3615 0.6074
Loa Loa (eye worm) hypothetical protein 0.0046 0.0137 0.0265
Echinococcus multilocularis polycomb protein SCMH1 0.0318 0.2874 0.483
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0087 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0109 0.0771 0.1296
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0087 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.2874 0.2874
Brugia malayi Matrixin family protein 0.0159 0.1274 0.2459
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0624 0.5951 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0104 0.0719 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0461 0.4308 0.7239
Loa Loa (eye worm) hypothetical protein 0.0547 0.5179 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0093 0.0614 0.8342
Loa Loa (eye worm) hypothetical protein 0.0066 0.0336 0.0649
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0087 0.0167
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.008 0.048 0.6224
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0093 0.0614 0.8342
Loa Loa (eye worm) intermediate filament protein 0.0047 0.0146 0.0281
Onchocerca volvulus Matrix metalloproteinase homolog 0.0146 0.1141 0.2039
Echinococcus multilocularis thyroid hormone receptor alpha 0.0118 0.0859 0.1444
Echinococcus granulosus chromobox protein 2 0.0236 0.2047 0.3441
Echinococcus granulosus lamin 0.0047 0.0146 0.0245
Brugia malayi mbt repeat family protein 0.0547 0.5179 1
Brugia malayi glutathione reductase 0.0041 0.0087 0.0167
Loa Loa (eye worm) MBCTL1 0.0115 0.0828 0.16
Onchocerca volvulus Matrilysin homolog 0.0066 0.0336 0.045
Schistosoma mansoni lamin 0.0047 0.0146 0.0146
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0115 0.0828 0.1392
Schistosoma mansoni thyroid hormone receptor 0.0118 0.0859 0.0859
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0547 0.5179 1
Echinococcus multilocularis lamin 0.0047 0.0146 0.0245
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0093 0.0614 0.561
Schistosoma mansoni thyroid hormone receptor 0.0118 0.0859 0.0859
Onchocerca volvulus 0.0047 0.0146 0.0075
Brugia malayi Matrixin family protein 0.0066 0.0336 0.0649
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0115 0.0828 0.16
Echinococcus granulosus lamin dm0 0.0047 0.0146 0.0245
Mycobacterium tuberculosis Probable reductase 0.0093 0.0614 0.8342
Loa Loa (eye worm) matrix metalloproteinase 0.0066 0.0336 0.0649
Plasmodium falciparum glutathione reductase 0.0041 0.0087 1
Trypanosoma brucei trypanothione reductase 0.0041 0.0087 0.5
Loa Loa (eye worm) glutathione reductase 0.0041 0.0087 0.0167
Loa Loa (eye worm) matrixin family protein 0.0146 0.1141 0.2204
Echinococcus multilocularis histone acetyltransferase myst3 0.0049 0.0165 0.0277
Onchocerca volvulus 0.0066 0.0336 0.045
Schistosoma mansoni cellular tumor antigen P53 0.0043 0.0108 0.0108
Onchocerca volvulus 0.0361 0.3307 0.631
Echinococcus granulosus intermediate filament protein 0.0047 0.0146 0.0245
Brugia malayi Intermediate filament tail domain containing protein 0.0047 0.0146 0.0281
Echinococcus multilocularis lysine specific demethylase 5A 0.0093 0.0608 0.1022
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0137 0.1049 0.1762
Mycobacterium ulcerans hydrolase 0.008 0.048 0.5
Onchocerca volvulus Matrilysin homolog 0.0146 0.1141 0.2039
Toxoplasma gondii thioredoxin reductase 0.0041 0.0087 0.1595
Loa Loa (eye worm) hypothetical protein 0.0066 0.0336 0.0649
Brugia malayi jmjC domain containing protein 0.0164 0.1324 0.2556
Schistosoma mansoni intermediate filament proteins 0.0047 0.0146 0.0146
Brugia malayi mbt repeat family protein 0.0331 0.3004 0.58
Schistosoma mansoni lamin 0.0047 0.0146 0.0146
Brugia malayi Hemopexin family protein 0.0093 0.0612 0.1182
Loa Loa (eye worm) mbt repeat family protein 0.0331 0.3004 0.58
Schistosoma mansoni hypothetical protein 0.0093 0.0612 0.0612
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0093 0.0614 0.8342
Onchocerca volvulus 0.0047 0.0146 0.0075
Loa Loa (eye worm) hypothetical protein 0.0115 0.0828 0.16
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0093 0.0614 0.8342
Plasmodium vivax glutathione reductase, putative 0.0041 0.0087 1
Schistosoma mansoni phd finger protein 0.0049 0.0165 0.0165
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0461 0.4308 0.4308
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0093 0.0614 0.8342
Echinococcus multilocularis histone acetyltransferase MYST2 0.0115 0.0828 0.1392
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0624 0.5951 1
Leishmania major trypanothione reductase 0.0041 0.0087 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.008 0.048 0.0927
Echinococcus granulosus histone acetyltransferase myst3 0.0049 0.0165 0.0277
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0104 0.0719 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0115 0.0828 0.1392
Loa Loa (eye worm) jmjC domain-containing protein 0.0164 0.1324 0.2556
Brugia malayi Matrixin family protein 0.0066 0.0336 0.0649
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0239 0.2079 0.3494
Schistosoma mansoni myelin transcription factor 1 myt1 0.0115 0.0828 0.0828
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0239 0.2079 0.3494
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0087 0.0145
Onchocerca volvulus 0.0093 0.0612 0.0995
Brugia malayi Thioredoxin reductase 0.0041 0.0087 0.0167
Loa Loa (eye worm) hypothetical protein 0.008 0.048 0.0927
Schistosoma mansoni hypothetical protein 0.0392 0.3615 0.3615
Echinococcus multilocularis chromobox protein 2 0.0236 0.2047 0.3441
Echinococcus granulosus lysine specific demethylase 5A 0.0111 0.0795 0.1336
Echinococcus multilocularis tumor protein p63 0.0294 0.2633 0.4425
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.0795 0.0795

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Displacement of mero76-UNC1215 from GFP-L3MBTL3 (unknown origin) expressed in HEK293 cells at 1 equivalent dose after 3 hrs by immunofluorescence assay ChEMBL. 24040942
Activity (binding) Displacement of mero76-UNC1215 from GFP-L3MBTL3 (unknown origin) expressed in HEK293 cells at 5 uM after 3 hrs by immunofluorescence assay ChEMBL. 24040942
Activity (binding) Binding affinity to L3MBTL3 in human G401 cells by Western blot based pulldown assay ChEMBL. 24040942
IC50 (binding) = 0.13 uM Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) = 0.14 uM Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay ChEMBL. 24040942
IC50 (binding) = 5.1 uM Inhibition of MBTD1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) = 9.6 uM Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of 53BP1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of CBX7 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
Kd (binding) = 0.35 uM Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric assay ChEMBL. 24040942
Kd (binding) = 132 uM Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetric assay ChEMBL. 24040942

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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