Detailed information for compound 1056201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 680.536 | Formula: C22H29IN6O7S2
  • H donors: 5 H acceptors: 9 LogP: 0.87 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC(C(=O)O)CCCCNC(=O)CCCc1ccc(cc1)I)CCC(=O)Nc1nnc(s1)S(=O)(=O)N
  • InChi: 1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)
  • InChiKey: MKYCTEHAGZSEMR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Homo sapiens albumin 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
Loa Loa (eye worm) carbonic anhydrase 3 0.0034 0 0.5
Echinococcus granulosus ankyrin repeat protein 0.0339 0.9779 0.9779
Leishmania major carbonic anhydrase-like protein 0.0034 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0034 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0034 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0034 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0034 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0034 0 0.5
Toxoplasma gondii hypothetical protein 0.0034 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0034 0 0.5
Echinococcus multilocularis ankyrin repeat protein 0.0339 0.9779 0.9779
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0034 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0034 0 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0339 0.9779 1
Plasmodium falciparum carbonic anhydrase 0.0034 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0346 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 250 uM Drug level in human SK-RC-52 cells xenografted BALB/c nu/nu mouse blood at 0.5 umol. iv ChEMBL. 19615903
Drug uptake (ADMET) = 250 uM Drug level in human LS 174T cells xenografted BALB/c nu/nu mouse blood at 0.5 umol. iv ChEMBL. 19615903
Kd (binding) = 3.2 nM Binding affinity to human CA9 catalytic domain by isothermal titration calorimetry ChEMBL. 19615903
Kd (ADMET) = 820 nM Binding affinity to HSA by isothermal titration calorimetry ChEMBL. 19615903
Ki (binding) = 8.8 nM Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate in presence of murine serum albumin by colorimetry ChEMBL. 19615903
Ki (binding) = 18 nM Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate by colorimetry ChEMBL. 19615903

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.