Detailed information for compound 1858094

Basic information

Technical information
  • TDR Targets ID: 1858094
  • Name: 3-(4-methylphenyl)-1-[(3-methyl-1-phenyl-5-py rrolidin-1-ylpyrazol-4-yl)methylideneamino]th iourea
  • MW: 418.558 | Formula: C23H26N6S
  • H donors: 2 H acceptors: 1 LogP: 4.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccc(cc1)C)N/N=C/c1c(C)nn(c1N1CCCC1)c1ccccc1
  • InChi: 1S/C23H26N6S/c1-17-10-12-19(13-11-17)25-23(30)26-24-16-21-18(2)27-29(20-8-4-3-5-9-20)22(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H2,25,26,30)/b24-16+
  • InChiKey: UOZCTSROCDXSMF-LFVJCYFKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-methylphenyl)-1-[(3-methyl-1-phenyl-5-pyrrolidin-1-yl-pyrazol-4-yl)methyleneamino]thiourea
  • 3-(4-methylphenyl)-1-[(3-methyl-1-phenyl-5-1-pyrrolidinyl-4-pyrazolyl)methyleneamino]thiourea
  • 3-(4-methylphenyl)-1-[(3-methyl-1-phenyl-5-pyrrolidin-1-yl-pyrazol-4-yl)methylideneamino]thiourea
  • T5213875
  • MLS000389477
  • SMR000255750

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Loa Loa (eye worm) hypothetical protein 0.0085 0.9262 1
Schistosoma mansoni hypothetical protein 0.0041 0.2938 0.3683
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0947 0.1287
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.4417 0.4769
Schistosoma mansoni hypothetical protein 0.0025 0.0618 0.0774
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.566 0.4979
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Loa Loa (eye worm) hypothetical protein 0.0041 0.2938 0.3172
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2938 0.183
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Schistosoma mansoni bromodomain containing protein 0.0076 0.7978 1
Loa Loa (eye worm) hypothetical protein 0.006 0.566 0.6111
Loa Loa (eye worm) hypothetical protein 0.0049 0.4087 0.4413
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.566 0.6111
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0947 0.1287
Echinococcus granulosus zinc finger protein 0.0024 0.0435 0.0592
Brugia malayi Bromodomain containing protein 0.0046 0.3667 0.2673
Echinococcus multilocularis zinc finger protein 0.0024 0.0435 0.0592
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0106 0.0114
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0618 0.0667
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.566 0.4979
Schistosoma mansoni zinc finger protein 0.0024 0.0435 0.0546
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0947 0.1188
Loa Loa (eye worm) hypothetical protein 0.0046 0.3679 0.3972

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0447 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10.4179 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) 11.6891 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) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 39.8107 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) 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
Homo sapiens ChEMBL23
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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