Detailed information for compound 1541618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.237 | Formula: C18H15Cl2N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1c1n[nH]c(c1)C(=O)NCc1cccc(c1)Cl)Cl
  • InChi: 1S/C18H15Cl2N3O2/c1-25-17-6-5-13(20)8-14(17)15-9-16(23-22-15)18(24)21-10-11-3-2-4-12(19)7-11/h2-9H,10H2,1H3,(H,21,24)(H,22,23)
  • InChiKey: CMYXFPSPHBCEGV-UHFFFAOYSA-N  

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633

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 Type I modular polyketide synthase 0.003 0.3956 0.55
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1355 0.1953
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0312 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0312 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0312 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0312 0.5
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0312 0.5
Loa Loa (eye worm) fatty acid synthase 0.003 0.3876 0.3679
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4331 0.6065
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0312 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.8795 1
Schistosoma mansoni hypothetical protein 0.0019 0.1747 0.2446
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.9354 0.9334
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.3771 0.5436
Schistosoma mansoni hypothetical protein 0.0019 0.1747 0.2446
Loa Loa (eye worm) hypothetical protein 0.0017 0.1305 0.1025
Trichomonas vaginalis replication factor C large subunit, putative 0.0012 0.0312 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.6938 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.3956 0.5702
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2778 0.3722
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.618 0.6057
Treponema pallidum DNA ligase (lig) 0.0012 0.0312 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.1747 0.2446
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0312 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.4331 0.6065
Mycobacterium ulcerans thioesterase 0.0025 0.2951 0.3983
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.2951 0.4254
Schistosoma mansoni hypothetical protein 0.0041 0.618 1
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0.0312 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3956 0.55
Mycobacterium ulcerans polyketide synthase 0.0032 0.4331 0.6065
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.356 0.3353
Loa Loa (eye worm) hypothetical protein 0.0041 0.618 0.6057
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.2951 0.3983
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.3956 0.3762
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.4331 0.6242
Onchocerca volvulus 0.0028 0.356 0.3829
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.1914 0.2418
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.4331 0.6065
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0312 0.5
Loa Loa (eye worm) acyl carrier protein 0.0014 0.07 0.04
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0365 0.0527
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1747 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.1747 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.3956 0.5702
Loa Loa (eye worm) hypothetical protein 0.0051 0.8055 0.7993
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0.0312 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1747 0.1482
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2858 0.4119
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.356 0.5131
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1747 0.1482
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0312 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.1747 0.1482
Brugia malayi AMP-binding enzyme family protein 0.0028 0.356 0.3353
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.4331 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4331 0.6242
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.3771 0.5436
Entamoeba histolytica hypothetical protein 0.0012 0.0312 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2778 0.3722
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0312 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.4331 0.6242
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1747 0.1482
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0312 0.5
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0012 0.0312 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1747 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3956 0.55
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.4331 0.6065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.4331 0.6065
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2258 0.3255
Onchocerca volvulus 0.0052 0.8421 0.9559
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.1838 0.3799
Mycobacterium ulcerans polyketide synthase 0.003 0.3956 0.55
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2778 0.3722
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.6938 1
Echinococcus granulosus GPCR family 2 0.0019 0.1747 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.6938 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0312 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3956 0.5702
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.0312 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3956 0.55
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1747 1
Mycobacterium ulcerans thioesterase TesA 0.0025 0.2951 0.3983
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.3956 0.55
Giardia lamblia Replication factor C, subunit 1 0.0012 0.0312 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.1914 0.2418
Schistosoma mansoni hypothetical protein 0.0019 0.1747 0.2446
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.1914 0.2418
Trypanosoma cruzi FHA domain containing protein, putative 0.0012 0.0312 0.5
Chlamydia trachomatis DNA ligase 0.0012 0.0312 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.6938 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1747 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0312 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2219 0.4746
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.3956 0.55
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0015 0.0974 0.1649

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 5.46 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 12.4 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.631 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 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 TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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