Detailed information for compound 1609208

Basic information

Technical information
  • TDR Targets ID: 1609208
  • Name: 2-[4-[9-[[4-[(4,6-dimethylpyrimidin-2-yl)sulf amoyl]phenyl]amino]acridine-4-carbonyl]pipera zin-1-yl]ethyl methanesulfonate
  • MW: 689.804 | Formula: C33H35N7O6S2
  • H donors: 2 H acceptors: 8 LogP: 3.7 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2)C(=O)N1CCN(CC1)CCOS(=O)(=O)C
  • InChi: 1S/C33H35N7O6S2/c1-22-21-23(2)35-33(34-22)38-48(44,45)25-13-11-24(12-14-25)36-30-26-7-4-5-10-29(26)37-31-27(30)8-6-9-28(31)32(41)40-17-15-39(16-18-40)19-20-46-47(3,42)43/h4-14,21H,15-20H2,1-3H3,(H,36,37)(H,34,35,38)
  • InChiKey: BEMBRZQVNUDQQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methanesulfonic acid 2-[4-[[9-[[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]amino]-4-acridinyl]-oxomethyl]-1-piperazinyl]ethyl ester
  • methanesulfonic acid 2-[4-[9-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]amino]acridine-4-carbonyl]piperazin-1-yl]ethyl ester
  • 2-[4-[9-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]amino]acridin-4-yl]carbonylpiperazin-1-yl]ethyl methanesulfonate
  • AIDS138071
  • NSC644050
  • NCI60_014943
  • 2-(4-((9-(4-(((4,6-Dimethyl-2-pyrimidinyl)amino)sulfonyl)anilino)-4-acridinyl)carbonyl)-1-piperazinyl)ethyl methanesulfonate
  • AIDS-138071

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major casein kinase II, putative 0.0365 0.9733 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0375 1 1
Schistosoma mansoni hypothetical protein 0.0375 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0375 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0365 0.9733 0.9596
Schistosoma mansoni protein kinase 0.0365 0.9733 0.9733
Entamoeba histolytica casein kinase, putative 0.0365 0.9733 0.5
Chlamydia trachomatis SWIB complex protein 0.0375 1 0.5
Giardia lamblia Kinase, CMGC CK2 0.0365 0.9733 1
Schistosoma mansoni zinc finger protein 0.0133 0.3394 0.3394
Trichomonas vaginalis conserved hypothetical protein 0.0375 1 1
Toxoplasma gondii CMGC kinase, CK2 family 0.0365 0.9733 0.9596
Loa Loa (eye worm) brahma associated protein 0.0375 1 1
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0365 0.9733 0.9596
Trypanosoma cruzi casein kinase II, putative 0.0365 0.9733 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0375 1 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.0365 0.9733 0.9596
Schistosoma mansoni RNA binding protein 0.0133 0.3394 0.3394
Echinococcus multilocularis SWI:SNF matrix associated 0.0375 1 1
Plasmodium vivax hypothetical protein, conserved 0.0375 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0375 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0375 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0375 1 0.5
Plasmodium falciparum casein kinase 2, alpha subunit 0.0365 0.9733 0.9596
Brugia malayi SWIB/MDM2 domain containing protein 0.0375 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0375 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0375 1 1
Onchocerca volvulus 0.0375 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0375 1 1
Trypanosoma brucei Casein kinase II 0.0365 0.9733 1
Schistosoma mansoni TRABID protein (C64 family) 0.0133 0.3394 0.3394
Schistosoma mansoni hypothetical protein 0.0133 0.3394 0.3394
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0375 1 1
Brugia malayi Casein kinase II, alpha chain 0.0365 0.9733 0.9596
Brugia malayi brahma associated protein 60 kDa 0.0375 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0365 0.9733 0.5
Schistosoma mansoni hypothetical protein 0.0375 1 1
Schistosoma mansoni hypothetical protein 0.0375 1 1
Schistosoma mansoni brg-1 associated factor 0.0375 1 1
Schistosoma mansoni fusion 0.0133 0.3394 0.3394
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0375 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0375 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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