Detailed information for compound 1266946

Basic information

Technical information
  • TDR Targets ID: 1266946
  • Name: N-cyclopentyl-2-[2-hydroxyethyl-[2-[5-(4-meth oxyphenyl)tetrazol-2-yl]acetyl]amino]-2-pyrid in-4-ylacetamide
  • MW: 479.532 | Formula: C24H29N7O4
  • H donors: 2 H acceptors: 7 LogP: 1.94 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(C(c1ccncc1)C(=O)NC1CCCC1)C(=O)Cn1nnc(n1)c1ccc(cc1)OC
  • InChi: 1S/C24H29N7O4/c1-35-20-8-6-18(7-9-20)23-27-29-31(28-23)16-21(33)30(14-15-32)22(17-10-12-25-13-11-17)24(34)26-19-4-2-3-5-19/h6-13,19,22,32H,2-5,14-16H2,1H3,(H,26,34)
  • InChiKey: IUGZPZBXBNTMKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclopentyl-2-[2-hydroxyethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-pyridyl)acetamide
  • N-cyclopentyl-2-[2-hydroxyethyl-[2-[5-(4-methoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-2-(4-pyridyl)acetamide
  • N-cyclopentyl-2-[2-hydroxyethyl-[2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-2-pyridin-4-yl-ethanamide
  • ASN 03888628
  • Oprea1_278130
  • Oprea1_362535
  • MLS000717145
  • SMR000278512

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus adam 0.006 0.5357 0.5077
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0495 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1221 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.1221 0.1221
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0088 0.8664 0.8583
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1221 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.1221 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.148 0.148
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1221 0.0805
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1221 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1221 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0495 0.0495
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.1221 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.8664 0.8583
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.1221 1
Brugia malayi Reprolysin 0.008 0.7779 0.8907
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0495 0.139
Echinococcus multilocularis adam 0.006 0.5357 0.5077
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1221 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0495 0.0495
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.8664 0.8583
Onchocerca volvulus 0.0024 0.1221 0.5
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.006 0.5357 0.5077
Loa Loa (eye worm) hypothetical protein 0.0024 0.1221 0.1221
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1221 0.0805
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0495 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.8664 0.8583
Brugia malayi hypothetical protein 0.006 0.5357 0.5915
Loa Loa (eye worm) hypothetical protein 0.0019 0.0569 0.0569
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0088 0.8664 1
Loa Loa (eye worm) reprolysin 0.0099 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0495 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0088 0.8664 0.8664
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0088 0.8664 0.8583
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0099 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.1221 1
Brugia malayi angiogenesis inhibito 0.0027 0.148 0.1126
Loa Loa (eye worm) hypothetical protein 0.0018 0.0495 0.0495
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1221 0.0805
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0099 1 1
Brugia malayi ADAMTS-like protease 0.0027 0.148 0.1126
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1221 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.148 0.148
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1221 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.1221 0.1221
Loa Loa (eye worm) hypothetical protein 0.0018 0.0495 0.0495
Loa Loa (eye worm) hypothetical protein 0.0018 0.0495 0.0495
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1221 0.5
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0099 1 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.1221 1
Brugia malayi ADAM-TS Spacer 1 family protein 0.0027 0.148 0.1126
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0088 0.8664 0.8583
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1221 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.1221 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.3705 0.3705
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1221 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.1221 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.1221 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0088 0.8664 0.8583

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 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) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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) 89.1251 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

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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