Detailed information for compound 1234753

Basic information

Technical information
  • TDR Targets ID: 1234753
  • Name: N-cyclohexyl-N'-(4-methoxyphenyl)pyrrolidine- 1,2-dicarboxamide
  • MW: 345.436 | Formula: C19H27N3O3
  • H donors: 2 H acceptors: 2 LogP: 2.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)C1CCCN1C(=O)NC1CCCCC1
  • InChi: 1S/C19H27N3O3/c1-25-16-11-9-15(10-12-16)20-18(23)17-8-5-13-22(17)19(24)21-14-6-3-2-4-7-14/h9-12,14,17H,2-8,13H2,1H3,(H,20,23)(H,21,24)
  • InChiKey: HFJUPCKSFUGRFM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ASN 06351251

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0016 0.4144 0.5551
Onchocerca volvulus Fatty acid synthase homolog 0.0029 0.9413 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0013 0.3185 0.4267
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0006 0.0188 0.0251
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0009 0.1609 0.2155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0011 0.2195 0.2941
Mycobacterium tuberculosis Probable thioesterase TesA 0.0014 0.3283 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0013 0.3102 0.4155
Loa Loa (eye worm) fatty acid synthase 0.0016 0.4253 0.4318
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0012 0.2556 0.3424
Loa Loa (eye worm) hypothetical protein 0.0009 0.1557 0.0823
Mycobacterium leprae Polyketide synthase Pks13 0.0024 0.7465 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0011 0.2116 0.2574
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0014 0.3283 0.4398
Mycobacterium ulcerans thioesterase TesA 0.0014 0.3283 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0013 0.3102 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0017 0.473 0.6337
Mycobacterium ulcerans polyketide synthase Pks13 0.0024 0.7465 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0011 0.2195 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0016 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0017 0.473 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0015 0.3922 0.3889
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0024 0.7465 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0017 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0016 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0016 0.4337 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0017 0.473 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0016 0.4337 0.581
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0016 0.4337 0.0684
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0017 0.473 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0016 0.4337 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.473 1
Onchocerca volvulus 0.0028 0.9021 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.0012 0.2515 0.3708
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0013 0.3102 0.4155
Mycobacterium leprae Probable polyketide synthase Pks1 0.0017 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0016 0.4337 0.581
Mycobacterium ulcerans Type I modular polyketide synthase 0.0016 0.4337 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0016 0.4337 0.581
Mycobacterium ulcerans thioesterase 0.0014 0.3283 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0007 0.0571 0.0765
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0017 0.473 0.6337
Mycobacterium ulcerans polyketide synthase 0.0017 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0016 0.4337 0.581
Mycobacterium ulcerans polyketide synthase Pks9 0.0011 0.2195 0.2941
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0024 0.7465 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0015 0.3922 0.5254
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0016 0.4144 0.5551
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0017 0.473 0.6337
Loa Loa (eye worm) hypothetical protein 0.0027 0.8637 1
Mycobacterium ulcerans polyketide synthase 0.0016 0.4337 0.581

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 56.2341 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) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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) 199.5262 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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