Detailed information for compound 1825948

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.536 | Formula: C28H33Cl2NO5S
  • H donors: 1 H acceptors: 5 LogP: 5.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C[C@@]1(C)C[C@H](c2cccc(c2)Cl)[C@H](N(C1=O)[C@@H](C1CC1)CS(=O)(=O)C(C)C)c1ccc(cc1)Cl
  • InChi: 1S/C28H33Cl2NO5S/c1-17(2)37(35,36)16-24(18-7-8-18)31-26(19-9-11-21(29)12-10-19)23(20-5-4-6-22(30)13-20)14-28(3,27(31)34)15-25(32)33/h4-6,9-13,17-18,23-24,26H,7-8,14-16H2,1-3H3,(H,32,33)/t23-,24-,26-,28-/m1/s1
  • InChiKey: DHUNSVIMYWZOBH-YWCVFVGNSA-N  

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 MDM2 proto-oncogene, E3 ubiquitin protein ligase 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0158 0.3647 0.8032
Loa Loa (eye worm) hypothetical protein 0.006 0.1141 0.2513
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0091 0.1933 0.4256
Echinococcus multilocularis carbonic anhydrase II 0.0193 0.4541 0.3233
Echinococcus granulosus carbonic anhydrase II 0.0193 0.4541 0.3233
Plasmodium falciparum carbonic anhydrase 0.0091 0.1933 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.1933 0.4256
Loa Loa (eye worm) hypothetical protein 0.0091 0.1933 0.4256
Trypanosoma brucei Prostaglandin E synthase 0.0158 0.3647 0.8032
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0193 0.4541 1
Schistosoma mansoni carbonic anhydrase-related 0.0091 0.1933 0.2328
Loa Loa (eye worm) hypothetical protein 0.0091 0.1933 0.4256
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0091 0.1933 0.4256
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0193 0.4541 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0193 0.4541 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0193 0.4541 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0193 0.4541 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0091 0.1933 0.4256
Toxoplasma gondii prostaglandin-E synthase 0.0158 0.3647 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0193 0.4541 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0193 0.4541 1
Onchocerca volvulus 0.0158 0.3647 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.3647 0.8032
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0091 0.1933 0.4256
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0091 0.1933 0.4256
Loa Loa (eye worm) carbonic anhydrase 3 0.0193 0.4541 1
Schistosoma mansoni carbonic anhydrase-related 0.0091 0.1933 0.2328
Brugia malayi hypothetical protein 0.0158 0.3647 0.8032
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0091 0.1933 0.4256
Trypanosoma brucei carbonic anhydrase-like protein 0.0193 0.4541 1
Schistosoma mansoni carbonic anhydrase-related 0.0091 0.1933 0.2328
Schistosoma mansoni hypothetical protein 0.0091 0.1933 0.2328
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.0158 0.3647 0.8032
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0158 0.3647 0.8032
Schistosoma mansoni carbonic anhydrase 0.0091 0.1933 0.2328
Leishmania major carbonic anhydrase-like protein 0.0193 0.4541 1

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 20 uL/min Intrinsic clearance in human hepatocytes measured per 10'6 cells ChEMBL. 24456472
IC50 (binding) = 0.2 nM Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay ChEMBL. 24456472
IC50 (functional) = 2.5 nM Antiproliferative activity against human SJSA1 cells assessed as inhibition of EdU incorporation after 1 hr by Click-iT EdU HCS assay in presence of 10% human serum ChEMBL. 24456472

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24456472

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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