Detailed information for compound 1437504

Basic information

Technical information
  • TDR Targets ID: 1437504
  • Name: 8-(8-carboxynaphthalen-1-yl)naphthalene-1-car boxylic acid
  • MW: 342.344 | Formula: C22H14O4
  • H donors: 2 H acceptors: 4 LogP: 5.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cccc2c1c(ccc2)c1cccc2c1c(ccc2)C(=O)O
  • InChi: 1S/C22H14O4/c23-21(24)17-11-3-7-13-5-1-9-15(19(13)17)16-10-2-6-14-8-4-12-18(20(14)16)22(25)26/h1-12H,(H,23,24)(H,25,26)
  • InChiKey: XGDAODQNSVFBGM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-(8-carboxy-1-naphthyl)naphthalene-1-carboxylic acid
  • 8-(8-carboxy-1-naphthyl)-1-naphthalenecarboxylic acid
  • 8-(8-carboxy-1-naphthyl)-1-naphthoic acid
  • 50870-01-4
  • 29878-91-9
  • 117-16-8
  • 126721-57-1
  • NCI7810
  • Maybridge1_002277
  • 1,1'-Binaphthyl-8,8'-dicarboxylic acid
  • Dina acid
  • NSC7810
  • [1,1'-Binaphthalene]-8,8'-dicarboxylic acid
  • NSC-7810
  • (1,1'-Binaphthalene)-8,8'-dicarboxylic acid
  • EINECS 249-922-7
  • NSC 7810
  • NCIStruc2_000874
  • BAS 00337444
  • [1,1']Binaphthalenyl-8,8'-dicarboxylic acid
  • ST5223944
  • NCIStruc1_001210
  • NCI60_041722
  • NCGC00013086

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0186 0.0979 0.1297
Loa Loa (eye worm) hypothetical protein 0.0766 0.8682 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0453 0.4522 0.5751
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.068 0.7548 1
Mycobacterium tuberculosis Conserved protein 0.0139 0.0348 0.0461
Mycobacterium leprae Probable polyketide synthase Pks1 0.0481 0.4902 0.6285
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0481 0.4902 0.6495
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0299 0.2474 0.5005
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0116 0.0041 0.5
Loa Loa (eye worm) fatty acid synthase 0.0454 0.4541 0.5208
Mycobacterium tuberculosis Hypothetical protein 0.0139 0.0348 0.0461
Mycobacterium tuberculosis Probable thioesterase TesA 0.0384 0.3603 0.4774
Brugia malayi AMP-binding enzyme family protein 0.0142 0.0386 0.0347
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0453 0.4522 0.5992
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0384 0.3603 0.446
Brugia malayi Methyltransferase-like protein 4 0.0139 0.0348 0.0309
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0331 0.29 0.3842
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0116 0.0041 0.5
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0116 0.0041 0.5
Mycobacterium ulcerans polyketide synthase MbtD 0.0142 0.0386 0.046
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0116 0.0041 0.5
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0116 0.0041 0.5
Onchocerca volvulus 0.0801 0.9153 0.9285
Mycobacterium ulcerans polyketide synthase 0.0453 0.4522 0.597
Mycobacterium ulcerans fatty acid synthase Fas 0.0145 0.0427 0.0514
Toxoplasma gondii type I fatty acid synthase, putative 0.0481 0.4902 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0446 0.4435 0.5876
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0116 0.0041 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0481 0.4902 0.6285
Brugia malayi AMP-binding enzyme family protein 0.043 0.4221 0.4197
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0145 0.0427 0.0566
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0481 0.4902 0.6495
Mycobacterium ulcerans polyketide synthase Pks13 0.068 0.7548 1
Mycobacterium leprae Polyketide synthase Pks13 0.068 0.7548 1
Mycobacterium ulcerans thioesterase 0.0384 0.3603 0.4745
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0369 0.3408 0.4515
Toxoplasma gondii type I fatty acid synthase, putative 0.0328 0.286 0.5799
Trichomonas vaginalis conserved hypothetical protein 0.0139 0.0348 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0363 0.3327 0.4377
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0453 0.4522 0.597
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0363 0.3327 0.4377
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0142 0.0386 0.0512
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.043 0.4221 0.5592
Mycobacterium ulcerans Type I modular polyketide synthase 0.0453 0.4522 0.597
Loa Loa (eye worm) hypothetical protein 0.025 0.1832 0.2073
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0453 0.4522 0.5992
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0481 0.4902 0.6285
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0453 0.4522 0.5992
Mycobacterium ulcerans polyketide synthase 0.0481 0.4902 0.6476
Loa Loa (eye worm) acyl carrier protein 0.0212 0.1318 0.1479
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0481 0.4902 0.6476
Leishmania major hypothetical protein, conserved 0.0139 0.0348 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0116 0.0041 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0453 0.4522 0.5751
Mycobacterium ulcerans Type I modular polyketide synthase 0.0453 0.4522 0.597
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0453 0.4522 0.45
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0481 0.4902 0.6476
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0446 0.4435 0.5876
Mycobacterium ulcerans polyketide synthase Pks9 0.0297 0.245 0.3209
Giardia lamblia Methyltransferase like 2 0.0139 0.0348 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.043 0.4221 0.4838
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0481 0.4902 0.6495
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0363 0.3327 0.4073
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0297 0.245 0.2841
Mycobacterium tuberculosis Polyketide synthase Pks13 0.068 0.7548 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0297 0.245 0.3209
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0262 0.1983 0.2627
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0151 0.0508 0.0673
Schistosoma mansoni methyltransferase-related 0.0139 0.0348 1
Mycobacterium ulcerans thioesterase TesA 0.0384 0.3603 0.4745
Mycobacterium ulcerans Type I modular polyketide synthase 0.0453 0.4522 0.597
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0116 0.0041 0.5
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0116 0.0041 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.083 0.9533 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0233 0.1597 0.3201

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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) -4 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) -4 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) -4 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) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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) -4 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) -4 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
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.