Detailed information for compound 1309083

Basic information

Technical information
  • TDR Targets ID: 1309083
  • Name: 7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)- 5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-o ne
  • MW: 505.585 | Formula: C27H27N3O5S
  • H donors: 1 H acceptors: 4 LogP: 2.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CN(C(=O)c2ccc(cc2)S(=O)(=O)N2CCOCC2)C(c2c(N1)ccc(c2)C)c1ccccc1
  • InChi: 1S/C27H27N3O5S/c1-19-7-12-24-23(17-19)26(20-5-3-2-4-6-20)30(18-25(31)28-24)27(32)21-8-10-22(11-9-21)36(33,34)29-13-15-35-16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,31)
  • InChiKey: IEMPJWONKFNOJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-methyl-4-(4-morpholinosulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
  • 7-methyl-4-[(4-morpholinosulfonylphenyl)-oxomethyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
  • 7-methyl-4-(4-morpholin-4-ylsulfonylphenyl)carbonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
  • MLS000697165
  • SMR000237625
  • Oprea1_010085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens regulator of G-protein signaling 4 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0145 0.1155 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0145 0.1155 0.1898
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0145 0.1155 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0549 0.7663 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0145 0.1155 0.1898
Mycobacterium ulcerans electron transfer protein FdxB 0.0145 0.1155 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0145 0.1155 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0145 0.1155 0.1155
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0145 0.1155 0.1155
Echinococcus granulosus expressed protein 0.0451 0.6085 1
Leishmania major delta-6 fatty acid desaturase 0.0145 0.1155 0.1155
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0239 0.2668 0.2668
Leishmania major delta-12 fatty acid desaturase 0.0145 0.1155 0.1155
Echinococcus multilocularis sodium channel protein 0.0239 0.2668 0.4384
Trypanosoma cruzi fatty acid desaturase, putative 0.0549 0.7663 0.7358
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0145 0.1155 0.1898
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0239 0.2668 0.4384
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0145 0.1155 1
Schistosoma mansoni fatty acid desaturase 0.0145 0.1155 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0549 0.7663 0.5
Echinococcus granulosus sodium channel protein 0.0239 0.2668 0.4384
Echinococcus multilocularis expressed protein 0.0451 0.6085 1
Trypanosoma brucei fatty acid desaturase, putative 0.0694 1 1
Brugia malayi acyl-CoA desaturase 0.0549 0.7663 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0549 0.7663 0.7358
Leishmania major fatty-acid desaturase, putative 0.0694 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0145 0.1155 0.1155
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0145 0.1155 1
Leishmania major delta-5 fatty acid desaturase 0.0145 0.1155 0.1155
Onchocerca volvulus 0.0694 1 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0145 0.1155 1
Mycobacterium ulcerans hypothetical protein 0.0145 0.1155 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0145 0.1155 0.1898
Mycobacterium ulcerans hypothetical protein 0.0145 0.1155 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0145 0.1155 0.1898
Onchocerca volvulus 0.0694 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0145 0.1155 0.1155
Leishmania major fatty acid desaturase, putative 0.0145 0.1155 0.1155
Mycobacterium tuberculosis Probable conserved membrane protein 0.0145 0.1155 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0549 0.7663 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0145 0.1155 1
Leishmania major delta-4 fatty acid desaturase 0.0145 0.1155 0.1155
Leishmania major fatty acid desaturase, putative 0.0145 0.1155 0.1155
Trypanosoma cruzi fatty acid desaturase, putative 0.0694 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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