Detailed information for compound 1617880

Basic information

Technical information
  • TDR Targets ID: 1617880
  • Name: NCI60_032863
  • MW: 468.522 | Formula: C24H24N2O6S
  • H donors: 1 H acceptors: 3 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(N)OC2=C(C1c1cc(OC)c(c(c1)OC)OC)CCS(=O)(=O)c1c2cc(C)cc1
  • InChi: 1S/C24H24N2O6S/c1-13-5-6-20-16(9-13)22-15(7-8-33(20,27)28)21(17(12-25)24(26)32-22)14-10-18(29-2)23(31-4)19(11-14)30-3/h5-6,9-11,21H,7-8,26H2,1-4H3
  • InChiKey: UINNHOHVSPYUAV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4H-[1]Benzothiepino[5,4-b]pyran-3-carbonitrile, 2-amino-5,6-dihydro-10-methyl-4-(3,4,5-trimethoxyphenyl)-, 7,7-dioxide
  • AIDS-060169
  • AIDS060169
  • NSC691570

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
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0017 0.0062
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Echinococcus granulosus neuroglian 0.0013 0.0104 0.0216
Schistosoma mansoni vesicular amine transporter 0.0011 0.0069 0.0244
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0062
Schistosoma mansoni nephrin 0.0013 0.0104 0.0367
Schistosoma mansoni cytochrome P450 0.0228 0.2829 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0228 0.2829 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0036
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0011 0.0069 0.0144
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0062
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0228 0.2829 0.5
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0062
Echinococcus multilocularis neuroglian 0.0013 0.0104 0.0367
Brugia malayi Tyrosine-protein kinase abl-1 0.0061 0.0709 0.0709
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0228 0.2829 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0228 0.2829 0.5
Brugia malayi Cytochrome P450 family protein 0.0228 0.2829 0.2829
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0036
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Loa Loa (eye worm) TK/ABL protein kinase 0.0147 0.1799 0.1799
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0007 0.0017 0.0062
Echinococcus multilocularis roundabout 2 0.0013 0.0104 0.0367
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0228 0.2829 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0017 0.0062
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0228 0.2829 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0017 0.0062
Echinococcus granulosus tyrosine protein kinase ABL1 0.0147 0.1799 0.3746
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0062
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0069 0.0069
Toxoplasma gondii cytochrome p450 superfamily protein 0.0228 0.2829 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0228 0.2829 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0228 0.2829 0.5
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0062
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0062
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0062
Echinococcus granulosus Immunoglobulin 0.0011 0.0069 0.0144
Schistosoma mansoni cell adhesion molecule 0.0011 0.0069 0.0244
Brugia malayi cytochrome P450 0.0228 0.2829 0.2829
Loa Loa (eye worm) hypothetical protein 0.0013 0.0104 0.0104
Loa Loa (eye worm) cytochrome P450 family protein 0.0228 0.2829 0.2829
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0013 0.0101 0.0101
Echinococcus granulosus roundabout 2 0.0013 0.0104 0.0216
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0069 0.0244
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0069 0.0244
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0069 0.0244
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0017 0.0062
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0228 0.2829 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0011 0.0069 0.0069
Echinococcus multilocularis 0.0228 0.2829 1
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0017 0.0062
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0147 0.1799 0.6359
Echinococcus granulosus cytochrome P450 2K1 0.0228 0.2829 0.5891
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0228 0.2829 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0228 0.2829 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0228 0.2829 0.5
Schistosoma mansoni hypothetical protein 0.0228 0.2829 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0656 0.0656
Brugia malayi SRC-1 0.0007 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0017 0.0062
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Echinococcus multilocularis Immunoglobulin 0.0011 0.0069 0.0244
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0228 0.2829 0.5
Echinococcus granulosus defective proboscis extension response 0.0011 0.0069 0.0144
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0017 0.0062
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0228 0.2829 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0228 0.2829 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0061 0.0709 0.2504
Mycobacterium leprae Conserved hypothetical protein 0.0228 0.2829 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0007 0.0017 0.0036
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0228 0.2829 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0013 0.0101 0.0101
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0036
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0228 0.2829 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0228 0.2829 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0017 0.0036
Brugia malayi hypothetical protein 0.0011 0.0069 0.0069
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0384 0.4803 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0017 0.0036
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Brugia malayi Cytochrome P450 family protein 0.0228 0.2829 0.2829
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0017 0.0036
Loa Loa (eye worm) hypothetical protein 0.0565 0.7104 0.7104
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0062
Mycobacterium leprae putative cytochrome p450 0.0228 0.2829 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0228 0.2829 0.5
Loa Loa (eye worm) SRC-1 0.0007 0.0017 0.0017
Echinococcus multilocularis Immunoglobulin 0.0011 0.0069 0.0244
Loa Loa (eye worm) hypothetical protein 0.0013 0.0104 0.0104
Brugia malayi Tyrosine-protein kinase abl-1 0.0088 0.105 0.105
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0017 0.0036
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0017 0.0036
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0228 0.2829 0.5
Loa Loa (eye worm) cytochrome P450 0.0228 0.2829 0.2829
Echinococcus granulosus twitchin 0.0013 0.0104 0.0216
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0036
Schistosoma mansoni tyrosine kinase 0.0145 0.1773 0.6266

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 MDA-N Breast 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 DU-145 Prostate 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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