Detailed information for compound 60827

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 596.454 | Formula: C26H33IN2O6
  • H donors: 4 H acceptors: 6 LogP: 2.44 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN(C(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)C)Cc1cc(cc(c1O)I)C(C)(C)C
  • InChi: 1S/C26H33IN2O6/c1-16(28-21(25(34)35)11-10-17-8-6-5-7-9-17)24(33)29(15-22(30)31)14-18-12-19(26(2,3)4)13-20(27)23(18)32/h5-9,12-13,16,21,28,32H,10-11,14-15H2,1-4H3,(H,30,31)(H,34,35)/t16-,21-/m0/s1
  • InChiKey: KGHWLONCYUEIGE-KKSFZXQISA-N  

Network

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Synonyms

No synonyms found for this compound

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 0.0418 0.9932 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0076 0.009 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0227 0.444 0.6061
Mycobacterium ulcerans thioesterase TesA 0.0193 0.3464 0.4729
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0225 0.4372 0.5968
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0227 0.444 0.6061
Mycobacterium ulcerans polyketide synthase Pks13 0.0327 0.7325 1
Mycobacterium ulcerans polyketide synthase 0.0213 0.4025 0.5495
Mycobacterium tuberculosis Probable thioesterase TesA 0.0193 0.3464 0.4729
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0213 0.4025 0.5495
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0327 0.7325 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0167 0.2722 0.3715
Echinococcus granulosus nmda type glutamate receptor 0.0174 0.2927 0.1439
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0076 0.009 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0213 0.4025 0.5495
Echinococcus granulosus nmda type glutamate receptor 0.0265 0.5528 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0076 0.009 0.0122
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0227 0.444 0.6061
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0227 0.444 0.6061
Toxoplasma gondii type I fatty acid synthase, putative 0.0165 0.2654 0.4354
Mycobacterium ulcerans Type I modular polyketide synthase 0.0213 0.4025 0.5495
Toxoplasma gondii type I fatty acid synthase, putative 0.0227 0.444 1
Echinococcus multilocularis glutamate receptor NMDA 0.0159 0.249 0.3374
Mycobacterium leprae Polyketide synthase Pks13 0.0327 0.7325 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0193 0.3464 0.4729
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0225 0.4372 0.5968
Echinococcus multilocularis nmda type glutamate receptor 0.0265 0.5528 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0166 0.2697 0.3682
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0227 0.444 0.6061
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.017 0.281 0.3835
Mycobacterium leprae Probable polyketide synthase Pks1 0.0227 0.444 0.6061
Loa Loa (eye worm) fatty acid synthase 0.0229 0.4488 0.4632
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0213 0.4025 0.5495
Mycobacterium ulcerans Type I modular polyketide synthase 0.0213 0.4025 0.5495
Mycobacterium ulcerans Type I modular polyketide synthase 0.0213 0.4025 0.5495
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0134 0.1765 0.241
Onchocerca volvulus 0.0403 0.9518 0.9285
Loa Loa (eye worm) hypothetical protein 0.037 0.8562 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0132 0.1697 0.2317
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0327 0.7325 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.015 0.2233 0.3023
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0213 0.4025 0.5495
Mycobacterium ulcerans polyketide synthase Pks9 0.0134 0.1765 0.241
Chlamydia trachomatis glutamine binding protein 0.0076 0.009 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0227 0.444 0.6061
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0134 0.1765 0.241
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0076 0.009 0.0122
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0217 0.4138 0.5649
Schistosoma mansoni glutamate receptor NMDA 0.0204 0.3779 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0076 0.009 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0227 0.444 0.6061
Mycobacterium ulcerans thioesterase 0.0193 0.3464 0.4729
Mycobacterium ulcerans polyketide synthase 0.0227 0.444 0.6061
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0167 0.2722 0.3715
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0167 0.2722 0.3715
Echinococcus multilocularis nmda type glutamate receptor 0.0174 0.2927 0.4327
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0094 0.0602 0.0822
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0213 0.4025 0.5495
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0213 0.4025 0.5495
Brugia malayi AMP-binding enzyme family protein 0.0217 0.4138 0.0189
Loa Loa (eye worm) hypothetical protein 0.0111 0.1091 0.0157
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0217 0.4138 0.4171

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NI 0 Diuretic activity of the compound (ip);NI- No increase ChEMBL. 2342054
Activity (binding) = 100 % Inhibition of Angiotensin I converting enzyme(ACE) at the dose of 100 mg/kg (ip) in rat ChEMBL. 2342054
Duration (functional) = 3 hr Duration of action of the compound on ACE in rat ChEMBL. 2342054
IC50 (binding) = 0.16 uM In vitro inhibitory activity against Angiotensin I converting enzyme(ACE) ChEMBL. 2342054

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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