Detailed information for compound 1600697

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.49 | Formula: C21H24N2O6S
  • H donors: 2 H acceptors: 4 LogP: 3.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc2c(c1)oc1c2cc(cc1)N1CCOCC1)C
  • InChi: 1S/C21H24N2O6S/c1-13(2)20(21(24)25)22-30(26,27)15-4-5-16-17-11-14(23-7-9-28-10-8-23)3-6-18(17)29-19(16)12-15/h3-6,11-13,20,22H,7-10H2,1-2H3,(H,24,25)/t20-/m0/s1
  • InChiKey: YODOKYMGJFAIPQ-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0096 0.9002 0.9531
Loa Loa (eye worm) hypothetical protein 0.0026 0.0865 0.0149
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0082 0.7417 1
Schistosoma mansoni hypothetical protein 0.0037 0.2153 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0058 0.463 0.6242
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.8986 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0058 0.463 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0046 0.3155 0.2752
Loa Loa (eye worm) hypothetical protein 0.0026 0.0865 0.0149
Mycobacterium ulcerans polyketide synthase Pks9 0.0036 0.2046 0.0867
Mycobacterium ulcerans Type I modular polyketide synthase 0.0055 0.4229 0.4579
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0031 0.1448 0.1953
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0058 0.463 0.526
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0053 0.4032 0.5436
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0036 0.1965 0.2574
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0022 0.0391 0.0527
Loa Loa (eye worm) matrix metalloproteinase 0.0026 0.0865 0.0149
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.8986 0.5
Mycobacterium ulcerans thioesterase TesA 0.0046 0.3155 0.2752
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0053 0.4032 0.5436
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0032 0.1537 0.0735
Brugia malayi Matrixin family protein 0.0064 0.5234 0.4782
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0058 0.463 0.6242
Mycobacterium ulcerans polyketide synthase 0.0055 0.4229 0.4579
Mycobacterium leprae Probable polyketide synthase Pks1 0.0058 0.463 0.526
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0036 0.2046 0.0867
Mycobacterium leprae Polyketide synthase Pks13 0.0082 0.7417 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0055 0.4229 0.4579
Brugia malayi Hemopexin family protein 0.0037 0.2153 0.1409
Mycobacterium ulcerans polyketide synthase 0.0058 0.463 0.526
Loa Loa (eye worm) hypothetical protein 0.0092 0.8611 1
Mycobacterium ulcerans thioesterase 0.0046 0.3155 0.2752
Loa Loa (eye worm) fatty acid synthase 0.0054 0.4143 0.4318
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0051 0.3806 0.3889
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0058 0.463 0.6242
Brugia malayi AMP-binding enzyme family protein 0.0051 0.3806 0.3219
Loa Loa (eye worm) hypothetical protein 0.0026 0.0865 0.0149
Onchocerca volvulus 0.0051 0.3806 0.3445
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0058 0.463 0.526
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0055 0.4229 0.3683
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0036 0.2046 0.0867
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0044 0.297 0.2438
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0082 0.7417 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0055 0.4229 0.5702
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0055 0.4229 0.4579
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0058 0.463 0.526
Toxoplasma gondii type I fatty acid synthase, putative 0.0039 0.2372 0.3708
Loa Loa (eye worm) hypothetical protein 0.0032 0.1537 0.1003
Loa Loa (eye worm) matrixin family protein 0.0064 0.5234 0.5704
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0055 0.4229 0.5702
Mycobacterium ulcerans Type I modular polyketide synthase 0.0055 0.4229 0.4579
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0058 0.463 0.526
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0055 0.4229 0.4579
Mycobacterium tuberculosis Probable thioesterase TesA 0.0046 0.3155 0.4254
Loa Loa (eye worm) matrixin family protein 0.0058 0.4617 0.4921
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0051 0.3806 0.5131
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0044 0.297 0.2438
Mycobacterium ulcerans polyketide synthase Pks13 0.0082 0.7417 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1395 0.0823
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0055 0.4229 0.4579
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.4617 0.4395
Onchocerca volvulus Fatty acid synthase homolog 0.0099 0.9402 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.004 0.2414 0.3255
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0044 0.297 0.2438
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0045 0.3055 0.4119
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0032 0.1537 0.2072
Onchocerca volvulus 0.0037 0.2153 0.1508
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0055 0.4229 0.5702
Onchocerca volvulus Matrilysin homolog 0.0058 0.4617 0.4395

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.2 nM Inhibition of human MMP-12 ChEMBL. 22153340

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

1 literature reference was collected for this gene.

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