Detailed information for compound 1603881

Basic information

Technical information
  • TDR Targets ID: 1603881
  • Name: N-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-(4-fl uorophenyl)acetamide
  • MW: 343.736 | Formula: C18H11ClFNO3
  • H donors: 1 H acceptors: 3 LogP: 3.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1=C(Cl)C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)F
  • InChi: 1S/C18H11ClFNO3/c19-15-16(18(24)13-4-2-1-3-12(13)17(15)23)21-14(22)9-10-5-7-11(20)8-6-10/h1-8H,9H2,(H,21,22)
  • InChiKey: UVROQTTYJPEGDK-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(3-chloro-1,4-dioxo-2-naphthyl)-2-(4-fluorophenyl)acetamide
  • N-(3-chloro-1,4-diketo-2-naphthyl)-2-(4-fluorophenyl)acetamide
  • N-(3-chloro-1,4-dioxo-naphthalen-2-yl)-2-(4-fluorophenyl)ethanamide
  • NSC645207
  • NCI60_015382

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Giardia lamblia Methyltransferase like 2 0.0133 0.0901 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.0138 0.0975 0.0508
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0135 0.0937 0.1149
Mycobacterium leprae Polyketide synthase Pks13 0.0658 0.7712 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0658 0.7712 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0468 0.5244 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0468 0.5244 0.6776
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0178 0.149 0.1871
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0286 0.2884 0.5451
Mycobacterium ulcerans thioesterase 0.0367 0.3938 0.4682
Schistosoma mansoni methyltransferase-related 0.0133 0.0901 1
Mycobacterium ulcerans polyketide synthase 0.0468 0.5244 0.6522
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0111 0.0615 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.044 0.4889 0.6312
Mycobacterium ulcerans Type I modular polyketide synthase 0.044 0.4889 0.6023
Toxoplasma gondii type I fatty acid synthase, putative 0.0313 0.3245 0.6145
Mycobacterium ulcerans polyketide synthase Pks13 0.0658 0.7712 1
Leishmania major hypothetical protein, conserved 0.0133 0.0901 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0468 0.5244 0.6776
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.044 0.4889 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0427 0.4714 0.6084
Mycobacterium tuberculosis Hypothetical protein 0.0133 0.0901 0.1102
Mycobacterium leprae Probable polyketide synthase Pks1 0.0468 0.5244 0.6776
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0138 0.0975 0.1198
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.0901 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0427 0.4714 0.6084
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0151 0.1144 0.1419
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0111 0.0615 0.1074
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0658 0.7712 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0223 0.2066 0.3874
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.044 0.4889 0.4555
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0111 0.0615 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0291 0.2956 0.3787
Mycobacterium ulcerans polyketide synthase 0.044 0.4889 0.6023
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.044 0.4889 0.6312
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0411 0.4514 0.5116
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0354 0.3774 0.4452
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0111 0.0615 0.0639
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0111 0.0615 0.5
Loa Loa (eye worm) fatty acid synthase 0.0435 0.4813 0.5459
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0108 0.0576 0.0678
Mycobacterium ulcerans polyketide synthase MbtD 0.0135 0.0937 0.0454
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0411 0.4514 0.5823
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0468 0.5244 0.6522
Mycobacterium ulcerans thioesterase TesA 0.0367 0.3938 0.4682
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0468 0.5244 0.6776
Onchocerca volvulus Fatty acid synthase homolog 0.0794 0.9471 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0111 0.0615 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0354 0.3774 0.4452
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.025 0.2427 0.3095
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0367 0.3938 0.5069
Mycobacterium ulcerans Type I modular polyketide synthase 0.044 0.4889 0.6023
Loa Loa (eye worm) hypothetical protein 0.0247 0.238 0.2665
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0111 0.0615 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.044 0.4889 0.6312
Loa Loa (eye worm) hypothetical protein 0.074 0.877 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0468 0.5244 0.6776
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0468 0.5244 0.6776
Mycobacterium ulcerans polyketide synthase Pks9 0.0291 0.2956 0.3299
Onchocerca volvulus 0.0767 0.9116 0.9285
Brugia malayi Methyltransferase-like protein 4 0.0133 0.0901 0.0306
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0111 0.0615 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.036 0.3849 0.4954
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.044 0.4889 0.6312
Brugia malayi AMP-binding enzyme family protein 0.0411 0.4514 0.4155
Mycobacterium ulcerans Type I modular polyketide synthase 0.044 0.4889 0.6023
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0354 0.3774 0.4856
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0111 0.0615 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0111 0.0615 0.5
Brugia malayi AMP-binding enzyme family protein 0.0135 0.0937 0.0343
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0138 0.0975 0.1198
Mycobacterium tuberculosis Conserved protein 0.0133 0.0901 0.1102
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0316 0.3282 0.4212
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0291 0.2956 0.3299
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0468 0.5244 0.6522
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.044 0.4889 0.6312
Loa Loa (eye worm) acyl carrier protein 0.0203 0.1806 0.2007
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0111 0.0615 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0367 0.3938 0.5069

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -7.038 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.833 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.777 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.771 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.649 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.6 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.558 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.535 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.471 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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