Detailed information for compound 1426096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.913 | Formula: C22H26ClN3O3
  • H donors: 2 H acceptors: 3 LogP: 3.42 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C(=O)CCNC(=O)c1ccccc1Cl)CC(=O)Nc1ccccc1C
  • InChi: 1S/C22H26ClN3O3/c1-3-14-26(15-20(27)25-19-11-7-4-8-16(19)2)21(28)12-13-24-22(29)17-9-5-6-10-18(17)23/h4-11H,3,12-15H2,1-2H3,(H,24,29)(H,25,27)
  • InChiKey: YGRAKCBUIPQYTG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni smad1 5 8 and 0.0016 0.0134 0.0171
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0637 0.5
Brugia malayi MH1 domain containing protein 0.0016 0.0134 0.0116
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.0263 0.0245
Echinococcus granulosus geminin 0.0205 0.3073 0.5031
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0637 0.1018
Schistosoma mansoni hypothetical protein 0.0443 0.6798 1
Brugia malayi latrophilin 2 splice variant baaae 0.0443 0.6798 0.6792
Loa Loa (eye worm) hypothetical protein 0.0205 0.3082 0.3069
Schistosoma mansoni hypothetical protein 0.0205 0.3082 0.4519
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.0452 0.7106
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0193 0.3032
Echinococcus multilocularis isocitrate dehydrogenase 0.0049 0.0637 0.1018
Echinococcus multilocularis tar DNA binding protein 0.0398 0.609 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0049 0.0637 0.0619
Schistosoma mansoni tar DNA-binding protein 0.0398 0.609 0.8956
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0637 0.1018
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0188 0.4155
Brugia malayi RNA binding protein 0.0398 0.609 0.6083
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0134 0.0191
Schistosoma mansoni hypothetical protein 0.0205 0.3082 0.4519
Mycobacterium ulcerans thioesterase TesA 0.002 0.0199 0.4398
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0287 0.4338
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.057 0.2057
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0238 0.022
Loa Loa (eye worm) hypothetical protein 0.0041 0.0523 0.0506
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0097 0.1531
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0637 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.2702 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0134 0.0191
Brugia malayi MH2 domain containing protein 0.0016 0.0134 0.0116
Mycobacterium ulcerans thioesterase 0.002 0.0199 0.4398
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.0263 0.4129
Loa Loa (eye worm) hypothetical protein 0.0181 0.2702 0.2689
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0049 0.0637 0.5
Loa Loa (eye worm) RNA binding protein 0.0398 0.609 0.6083
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0049 0.0637 0.5
Brugia malayi MH2 domain containing protein 0.0016 0.0134 0.0116
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0133 0.2941
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0049 0.0637 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.0637 1
Echinococcus granulosus Smad4 0.0016 0.0134 0.0191
Brugia malayi TAR-binding protein 0.0398 0.609 0.6083
Schistosoma mansoni tar DNA-binding protein 0.0398 0.609 0.8956
Loa Loa (eye worm) latrophilin receptor protein 2 0.0205 0.3082 0.3069
Schistosoma mansoni hypothetical protein 0.0205 0.3082 0.4519
Brugia malayi Calcitonin receptor-like protein seb-1 0.0648 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0398 0.609 0.6083
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.0452 0.7106
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0287 0.6337
Brugia malayi RNA recognition motif domain containing protein 0.0398 0.609 0.6083
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.0263 0.581
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0287 0.4502
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0155 0.2433
Loa Loa (eye worm) MH2 domain-containing protein 0.024 0.3619 0.3607
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0263 0.581
Loa Loa (eye worm) Smad1 0.0016 0.0134 0.0116
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0035 0.0543
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0258 0.024
Echinococcus multilocularis GPCR, family 2 0.0205 0.3082 0.5045
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0263 0.581
Onchocerca volvulus 0.0043 0.0547 0.1968
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.0637 1
Echinococcus multilocularis smad 0.0016 0.0134 0.0191
Brugia malayi MH2 domain containing protein 0.024 0.3619 0.3607
Loa Loa (eye worm) hypothetical protein 0.0009 0.0021 0.0002
Echinococcus granulosus GPCR family 2 0.0205 0.3082 0.5045
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0238 0.022
Brugia malayi isocitrate dehydrogenase 0.0049 0.0637 0.0619
Loa Loa (eye worm) hypothetical protein 0.0443 0.6798 0.6792
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0648 1 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0008 0.0011 0.0178
Schistosoma mansoni smad 0.0016 0.0134 0.0171
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0205 0.3082 0.5045
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0049 0.0637 0.1018
Onchocerca volvulus 0.0023 0.0238 0.0817
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.0606 0.0589
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0134 0.0116
Schistosoma mansoni smad1 5 8 and 0.0016 0.0134 0.0171
Echinococcus granulosus tar DNA binding protein 0.0398 0.609 1
Schistosoma mansoni hypothetical protein 0.0205 0.3073 0.4506
Loa Loa (eye worm) hypothetical protein 0.0014 0.0094 0.0076
Mycobacterium ulcerans polyketide synthase 0.0025 0.0263 0.581
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0134 0.0191
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.0152 0.2166
Brugia malayi Smad1 0.0016 0.0134 0.0116
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0251 0.3944
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0263 0.581
Schistosoma mansoni hypothetical protein 0.0205 0.3082 0.4519
Loa Loa (eye worm) hypothetical protein 0.0648 1 1
Schistosoma mansoni tar DNA-binding protein 0.0398 0.609 0.8956
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0205 0.3082 0.5045
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0287 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0133 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0188 0.4155
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0049 0.0637 0.1018
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0134 0.0116
Echinococcus multilocularis Smad4 0.0016 0.0134 0.0191
Brugia malayi MH1 domain containing protein 0.0009 0.0021 0.0002
Echinococcus multilocularis geminin 0.0205 0.3073 0.5031
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0263 0.4129
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0056 0.0037
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0287 0.6337
Schistosoma mansoni tar DNA-binding protein 0.0398 0.609 0.8956
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0205 0.3082 0.5045
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.0263 0.581
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0287 0.4502
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0128 0.1775
Mycobacterium ulcerans polyketide synthase 0.0026 0.0287 0.6337
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0049 0.0637 0.0912
Schistosoma mansoni tar DNA-binding protein 0.0398 0.609 0.8956
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0049 0.0637 0.5
Brugia malayi MH1 domain containing protein 0.0016 0.0134 0.0116
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0251 0.3944
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0263 0.581
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0205 0.3082 0.3069
Brugia malayi MH1 domain containing protein 0.0009 0.0021 0.0002
Schistosoma mansoni hypothetical protein 0.0205 0.3073 0.4506
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0199 0.3125
Loa Loa (eye worm) transcription factor SMAD2 0.024 0.3619 0.3607
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0199 0.4398
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0012 0.0073 0.0886
Brugia malayi Isocitrate dehydrogenase 0.0049 0.0637 0.0619
Loa Loa (eye worm) nuclear factor I 0.0009 0.0021 0.0002
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0049 0.0637 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0134 0.0191
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0188 0.4155
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0287 0.6337
Loa Loa (eye worm) TAR-binding protein 0.0398 0.609 0.6083
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.0452 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0287 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.0263 0.4129
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0287 0.4502
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0238 0.3733
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0637 0.1018
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0637 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.0133 0.2941
Echinococcus granulosus smad 0.0016 0.0134 0.0191
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0134 0.0171
Brugia malayi Latrophilin receptor protein 2 0.0205 0.3082 0.3069
Schistosoma mansoni Smad4 0.0016 0.0134 0.0171
Schistosoma mansoni smad1 5 8 and 0.0016 0.0134 0.0171
Brugia malayi N-terminal motif family protein 0.0181 0.2702 0.2689
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.0452 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0205 0.3082 0.5045

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2643 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) 13.1154 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) 25.1189 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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