Detailed information for compound 1610496

Basic information

Technical information
  • TDR Targets ID: 1610496
  • Name: 3-methyl-1-[(2-phenylchroman-4-ylidene)amino] thiourea
  • MW: 311.401 | Formula: C17H17N3OS
  • H donors: 2 H acceptors: 0 LogP: 3.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=S)N/N=C/1\CC(Oc2c1cccc2)c1ccccc1
  • InChi: 1S/C17H17N3OS/c1-18-17(22)20-19-14-11-16(12-7-3-2-4-8-12)21-15-10-6-5-9-13(14)15/h2-10,16H,11H2,1H3,(H2,18,20,22)/b19-14+
  • InChiKey: DFCSYAVULDGMRQ-XMHGGMMESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-methyl-1-[(2-phenyl-4-chromanylidene)amino]thiourea
  • MLS001004313
  • SMR000347825
  • NCI60_006999
  • T0509-1096

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0091 0.0937 1
Loa Loa (eye worm) CYP4Cod1 0.0055 0.0472 0.0535
Trypanosoma cruzi fatty acid desaturase, putative 0.0091 0.0937 0.0707
Mycobacterium ulcerans electron transfer protein FdxB 0.0091 0.0937 1
Leishmania major fatty-acid desaturase, putative 0.079 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0091 0.0937 0.0707
Mycobacterium leprae Conserved hypothetical protein 0.0038 0.0248 0.5
Onchocerca volvulus 0.079 1 1
Mycobacterium ulcerans hypothetical protein 0.0091 0.0937 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0091 0.0937 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0091 0.0937 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0534 0.0606
Brugia malayi Cytochrome P450 family protein 0.0055 0.0472 0.0535
Schistosoma mansoni hypothetical protein 0.0041 0.0287 0.3061
Trypanosoma brucei fatty acid desaturase, putative 0.079 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0055 0.0472 0.023
Brugia malayi acyl-CoA desaturase 0.0698 0.8816 1
Leishmania major delta-5 fatty acid desaturase 0.0091 0.0937 0.0707
Onchocerca volvulus 0.079 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0091 0.0937 1
Loa Loa (eye worm) fatty acid desaturase 0.0091 0.0937 0.1063
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0091 0.0937 0.0707
Plasmodium falciparum stearoyl-CoA desaturase 0.0698 0.8816 0.5
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0091 0.0937 0.0707
Leishmania major delta-4 fatty acid desaturase 0.0091 0.0937 0.0707
Leishmania major fatty acid desaturase, putative 0.0091 0.0937 0.0707
Trypanosoma cruzi fatty acid desaturase, putative 0.0698 0.8816 0.8786
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0091 0.0937 0.0707
Loa Loa (eye worm) hypothetical protein 0.0091 0.0937 0.1063
Trypanosoma cruzi cytochrome P450, putative 0.0055 0.0472 0.023
Leishmania major delta-6 fatty acid desaturase 0.0091 0.0937 0.0707
Leishmania major delta-12 fatty acid desaturase 0.0091 0.0937 0.0707
Mycobacterium ulcerans hypothetical protein 0.0091 0.0937 1
Brugia malayi cytochrome P450 0.0038 0.0248 0.0281
Mycobacterium leprae putative cytochrome p450 0.0038 0.0248 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0091 0.0937 0.0707
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0091 0.0937 0.0707
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0287 0.0325
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0091 0.0937 1
Loa Loa (eye worm) fatty acid desaturase 0.0091 0.0937 0.1063
Loa Loa (eye worm) cytochrome P450 0.0038 0.0248 0.0281
Mycobacterium tuberculosis Probable conserved membrane protein 0.0091 0.0937 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0698 0.8816 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0091 0.0937 0.0707
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0091 0.0937 1
Schistosoma mansoni fatty acid desaturase 0.0091 0.0937 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0698 0.8816 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0091 0.0937 0.0707
Brugia malayi Cytochrome P450 family protein 0.0055 0.0472 0.0535
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0055 0.0472 0.3251
Loa Loa (eye worm) FAT-3 protein 0.0091 0.0937 0.1063
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0091 0.0937 1
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0091 0.0937 0.0707
Trypanosoma brucei delta-4 fatty acid desaturase 0.0091 0.0937 0.0707
Schistosoma mansoni hypothetical protein 0.0038 0.0248 0.2645
Brugia malayi Delta5 fatty acid desaturase 0.0091 0.0937 0.1063
Leishmania major fatty acid desaturase, putative 0.0091 0.0937 0.0707
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0472 0.0535
Trypanosoma cruzi fatty acid desaturase, putative 0.079 1 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0091 0.0937 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0534 0.0606
Trypanosoma cruzi fatty acid desaturase, putative 0.0698 0.8816 0.8786
Brugia malayi Fatty acid desaturase family protein 0.0091 0.0937 0.1063
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0091 0.0937 0.0707
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0534 0.0606
Trypanosoma brucei cytochrome P450, putative 0.0055 0.0472 0.023
Leishmania major cytochrome p450-like protein 0.0055 0.0472 0.023
Loa Loa (eye worm) cytochrome P450 family protein 0.015 0.1702 0.1931
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0091 0.0937 1
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0091 0.0937 0.0707
Echinococcus multilocularis 0.0038 0.0248 0.2645
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0091 0.0937 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0472 0.0535
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0534 0.0606
Echinococcus granulosus Fatty acid desaturase type 1 0.0091 0.0937 1
Brugia malayi Cytochrome P450 family protein 0.015 0.1702 0.1931
Brugia malayi Cytochrome P450 family protein 0.0038 0.0248 0.0281
Echinococcus granulosus cytochrome P450 2K1 0.0038 0.0248 0.2645
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0091 0.0937 1
Schistosoma mansoni cytochrome P450 0.0038 0.0248 0.2645
Brugia malayi Fatty acid desaturase family protein 0.0091 0.0937 0.1063
Loa Loa (eye worm) hypothetical protein 0.0041 0.0287 0.0325
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0091 0.0937 0.0707

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.091 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) -4.738 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) -4.053 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 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 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 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 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 MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) 6.5733 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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