Detailed information for compound 1437426

Basic information

Technical information
  • TDR Targets ID: 1437426
  • Name: 4-chloro-2-(cyclohexylamino)-5-(dimethylsulfa moyl)benzoic acid
  • MW: 360.856 | Formula: C15H21ClN2O4S
  • H donors: 2 H acceptors: 4 LogP: 3.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cc(c(cc1NC1CCCCC1)Cl)S(=O)(=O)N(C)C
  • InChi: 1S/C15H21ClN2O4S/c1-18(2)23(21,22)14-8-11(15(19)20)13(9-12(14)16)17-10-6-4-3-5-7-10/h8-10,17H,3-7H2,1-2H3,(H,19,20)
  • InChiKey: KUVBPQUIWZPFRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • STK015675
  • Oprea1_395494
  • 4-chloro-2-(cyclohexylamino)-5-[(dimethylamino)sulfonyl]benzoic acid
  • SMR000136253
  • MLS000531275

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
Onchocerca volvulus Fatty acid synthase homolog 0.1341 0.9595 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0722 0.4254 0.5727
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0301 0.0622 0.0837
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0577 0.3 0.4005
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0234 0.0043 0.0058
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.047 0.2081 0.2801
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0423 0.1675 0.2255
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0722 0.4254 0.5703
Mycobacterium ulcerans thioesterase 0.062 0.3374 0.4543
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0577 0.3 0.4039
Mycobacterium ulcerans polyketide synthase Pks9 0.047 0.2081 0.2801
Mycobacterium tuberculosis Polyketide synthase Pks13 0.109 0.7428 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0577 0.3 0.4039
Toxoplasma gondii type I fatty acid synthase, putative 0.053 0.2595 0.3916
Mycobacterium ulcerans thioesterase TesA 0.062 0.3374 0.4543
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0768 0.4653 0.6264
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0586 0.3085 0.4153
Brugia malayi AMP-binding enzyme family protein 0.0695 0.4022 0.4022
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.047 0.2081 0.2759
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.109 0.7428 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0721 0.4247 0.5718
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0768 0.4653 0.6264
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0695 0.4022 0.3986
Mycobacterium leprae Polyketide synthase Pks13 0.109 0.7428 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0768 0.4653 0.6264
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0722 0.4254 0.5727
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0768 0.4653 0.6242
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0722 0.4254 0.5703
Mycobacterium ulcerans polyketide synthase 0.0768 0.4653 0.6264
Mycobacterium ulcerans Type I modular polyketide synthase 0.0722 0.4254 0.5727
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0721 0.4247 0.5718
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0722 0.4254 0.5727
Mycobacterium ulcerans fatty acid synthase Fas 0.0234 0.0043 0.0058
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0768 0.4653 0.6264
Onchocerca volvulus 0.1295 0.9196 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0534 0.2637 0.355
Mycobacterium tuberculosis Probable thioesterase TesA 0.062 0.3374 0.4543
Toxoplasma gondii type I fatty acid synthase, putative 0.0768 0.4653 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0722 0.4254 0.5727
Loa Loa (eye worm) fatty acid synthase 0.0734 0.4359 0.4426
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.062 0.3374 0.4511
Mycobacterium ulcerans polyketide synthase 0.0722 0.4254 0.5727
Mycobacterium leprae Probable polyketide synthase Pks1 0.0768 0.4653 0.6242
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0722 0.4254 0.4254
Loa Loa (eye worm) hypothetical protein 0.0395 0.1432 0.0595
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0768 0.4653 0.6264
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0483 0.219 0.2719
Mycobacterium ulcerans polyketide synthase Pks13 0.109 0.7428 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0722 0.4254 0.5727
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0768 0.4653 0.6242
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0695 0.4022 0.5415
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0234 0.0043 0.0058
Loa Loa (eye worm) hypothetical protein 0.1228 0.8617 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0722 0.4254 0.5727

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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