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  


Substructure search Similarity search

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

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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