Detailed information for compound 148984

Basic information

Technical information
  • TDR Targets ID: 148984
  • Name: N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methyli ndol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benz odiazepin-1-yl]-N-propan-2-ylacetamide
  • MW: 614.733 | Formula: C38H38N4O4
  • H donors: 0 H acceptors: 3 LogP: 6.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)N(C(=O)CN1c2ccccc2N(C(=O)C(C1=O)(C)Cc1cn(c2c1cccc2)C)c1ccccc1)C(C)C
  • InChi: 1S/C38H38N4O4/c1-26(2)41(29-19-21-30(46-5)22-20-29)35(43)25-40-33-17-11-12-18-34(33)42(28-13-7-6-8-14-28)37(45)38(3,36(40)44)23-27-24-39(4)32-16-10-9-15-31(27)32/h6-22,24,26H,23,25H2,1-5H3
  • InChiKey: NDMKAESGNQHGID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-isopropyl-N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]acetamide
  • N-isopropyl-N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methyl-3-indolyl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]acetamide
  • N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-ethanamide
  • 2-[2,4-diketo-3-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-1,5-benzodiazepin-1-yl]-N-isopropyl-N-(4-methoxyphenyl)acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus rhodopsin orphan GPCR cholecystokinin A receptor 428 aa 373 aa 19.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0157 0.5826 0.8055
Loa Loa (eye worm) N-myristoyltransferase 2 0.0184 0.6915 0.647
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0048 0.1316 0.0063
Echinococcus multilocularis choline O acetyltransferase 0.0183 0.69 0.9979
Onchocerca volvulus 0.0048 0.1316 0.5
Brugia malayi Choline O-acetyltransferase 0.0183 0.69 0.643
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0157 0.5826 0.8426
Trypanosoma brucei N-myristoyltransferase 0.0184 0.6915 1
Echinococcus granulosus CREB binding protein 0.01 0.3451 0.499
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.01 0.3451 0.3813
Loa Loa (eye worm) hypothetical protein 0.0157 0.5826 0.5224
Giardia lamblia CDC72 0.0184 0.6915 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0184 0.6915 1
Schistosoma mansoni CREB-binding protein 2 0.01 0.3451 0.3813
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0184 0.6915 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0157 0.5826 0.5193
Leishmania major N-myristoyl transferase, putative 0.0184 0.6915 1
Trypanosoma brucei N-myristoyl transferase, putative 0.0184 0.6915 1
Brugia malayi N-myristoyltransferase 2 0.0184 0.6915 0.6447
Onchocerca volvulus 0.0048 0.1316 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0157 0.5826 0.8055
Trypanosoma cruzi N-myristoyl transferase, putative 0.0184 0.6915 1
Schistosoma mansoni N-myristoyltransferase 0.0184 0.6915 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0184 0.6915 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.0184 0.6915 1
Brugia malayi sulfakinin receptor protein 0.0258 1 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0157 0.5826 0.8055
Echinococcus granulosus CREB binding protein 0.0062 0.1869 0.2703
Loa Loa (eye worm) hypothetical protein 0.0258 1 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0048 0.1316 0.1904
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0157 0.5826 0.8426
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0048 0.1316 0.1904
Loa Loa (eye worm) hypothetical protein 0.0183 0.69 0.6453
Brugia malayi Choline O-acetyltransferase 0.0183 0.69 0.643
Onchocerca volvulus 0.0048 0.1316 0.5
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0184 0.6915 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0183 0.69 0.6453
Brugia malayi TAZ zinc finger family protein 0.01 0.3451 0.2458
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0048 0.1316 0.0063
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0184 0.6915 1
Loa Loa (eye worm) CBP-B 0.0069 0.219 0.1063
Onchocerca volvulus 0.0048 0.1316 0.5
Schistosoma mansoni choline o-acyltransferase 0.0183 0.69 0.9974
Echinococcus multilocularis CREB binding protein 0.0068 0.2154 0.3115
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0184 0.6915 0.5
Echinococcus granulosus choline O acetyltransferase 0.0183 0.69 0.9979

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -7.75 In vitro for binding affinity against human cholecystokinin type A receptor. ChEMBL. 9276016
Log IC50 (binding) = 7.75 In vitro for binding affinity against human cholecystokinin type A receptor. ChEMBL. 9276016
Max (functional) = 40 % In vitro functional efficacy relative to CCK-8 in inducing contraction of the isolated guinea pig gallbladder (GPGB) at a 1 microM concentration. ChEMBL. 9276016

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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