Detailed information for compound 1627819

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 793.411 | Formula: C42H53ClN4O7S
  • H donors: 2 H acceptors: 4 LogP: 7.37 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](c1ccc2c(c1)OCO2)CC(=O)N[C@@H](C(=O)N(C(C)C)C)Cc1ccc(cc1)CN1[C@H](C)CCC[C@@H]1C.Cl
  • InChi: 1S/C42H52N4O7S.ClH/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36;/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47);1H/t28-,29+,37-,38-;/m1./s1
  • InChiKey: GLHHFOSVBQQNAW-GDYXXZBVSA-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 androgen receptor Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Methyltransferase like 2 0.0102 0 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0339 0.4383 0.4383
Loa Loa (eye worm) hypothetical protein 0.057 0.8648 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0107 0.0081 0.0056
Brugia malayi AMP-binding enzyme family protein 0.0317 0.3971 0.3971
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.036 0.4773 0.6357
Mycobacterium ulcerans Type I modular polyketide synthase 0.0339 0.4383 0.5834
Mycobacterium leprae Polyketide synthase Pks13 0.0507 0.7486 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0224 0.2258 0.2981
Loa Loa (eye worm) hypothetical protein 0.019 0.1625 0.0823
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.036 0.4773 0.6376
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0339 0.4383 0.5856
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.036 0.4773 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0339 0.4383 0.5856
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0283 0.3337 0.4398
Mycobacterium ulcerans polyketide synthase 0.0339 0.4383 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0339 0.4383 0.581
Trichomonas vaginalis conserved hypothetical protein 0.0102 0 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.036 0.4773 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0244 0.2616 0.3495
Mycobacterium ulcerans thioesterase 0.0283 0.3337 0.443
Leishmania major hypothetical protein, conserved 0.0102 0 0.5
Onchocerca volvulus 0.0591 0.9028 0.9285
Schistosoma mansoni methyltransferase-related 0.0102 0 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.036 0.4773 0.6337
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0117 0.0267 0.0356
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0339 0.4383 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0329 0.4191 0.5599
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0339 0.4383 0.5856
Mycobacterium ulcerans polyketide synthase 0.036 0.4773 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0104 0.0039 0.0039
Loa Loa (eye worm) fatty acid synthase 0.0335 0.43 0.4318
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.036 0.4773 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0339 0.4383 0.581
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0104 0.0039 0.0052
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0507 0.7486 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.036 0.4773 0.6357
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0317 0.3971 0.3889
Mycobacterium tuberculosis Polyketide synthase Pks12 0.036 0.4773 0.6376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0224 0.2258 0.2941
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0507 0.7486 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0329 0.4191 0.5599
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0317 0.3971 0.5305
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.036 0.4773 0.6376
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0278 0.324 0.4329
Mycobacterium ulcerans thioesterase TesA 0.0283 0.3337 0.443
Toxoplasma gondii type I fatty acid synthase, putative 0.0242 0.2576 0.3708
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0273 0.3157 0.4155
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.022 0.218 0.2574
Mycobacterium ulcerans polyketide synthase Pks13 0.0507 0.7486 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0283 0.3337 0.4459
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0273 0.3157 0.4188
Mycobacterium ulcerans Type I modular polyketide synthase 0.0339 0.4383 0.5834
Mycobacterium ulcerans polyketide synthase Pks9 0.0224 0.2258 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0193 0.1676 0.224
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0107 0.0081 0.0108
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0273 0.3157 0.4188
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0137 0.0647 0.0864
Mycobacterium ulcerans Type I modular polyketide synthase 0.0339 0.4383 0.5834
Onchocerca volvulus Fatty acid synthase homolog 0.0612 0.9418 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6391 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.6976 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 36.8062 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 51.9901 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 57.8507 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 64.9096 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (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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