Detailed information for compound 1653890

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 625.199 | Formula: C37H41ClN4O3
  • H donors: 3 H acceptors: 4 LogP: 7.97 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)Nc1ccnc2c1ccc(c2)Cl)CCc1ccccc1)NC(=O)/C=C/c1ccc(cc1)C(C)C)C
  • InChi: 1S/C37H41ClN4O3/c1-24(2)22-34(40-35(43)19-13-27-10-14-28(15-11-27)25(3)4)37(45)42-32(18-12-26-8-6-5-7-9-26)36(44)41-31-20-21-39-33-23-29(38)16-17-30(31)33/h5-11,13-17,19-21,23-25,32,34H,12,18,22H2,1-4H3,(H,40,43)(H,42,45)(H,39,41,44)/b19-13+/t32-,34-/m1/s1
  • InChiKey: WMWIKYUCCSIOIF-FLWMIOJYSA-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
Giardia lamblia Cathepsin B precursor 0.00885615 0.142259 0.5
Loa Loa (eye worm) hypothetical protein 0.00270192 0.0172854 0.0459215
Loa Loa (eye worm) calpain family protein 1 0.00338497 0.0311559 0.0827709
Trypanosoma brucei cysteine peptidase C (CPC) 0.00885615 0.142259 0.5
Brugia malayi calpain family protein 1 0.00338497 0.0311559 0.038623
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.00345881 0.0326555 0.0427989
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0203868 0.376411 1
Echinococcus granulosus tm gpcr rhodopsin 0.0510951 1 1
Brugia malayi calpain family protein 1 0.00338497 0.0311559 0.038623
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0510951 1 1
Echinococcus granulosus cathepsin b 0.0203868 0.376411 0.365442
Echinococcus multilocularis calpain A 0.00345881 0.0326555 0.0205108
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.00885615 0.142259 0.347993
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0203868 0.376411 1
Loa Loa (eye worm) hypothetical protein 0.0203868 0.376411 1
Echinococcus granulosus cathepsin b 0.0203868 0.376411 0.365442
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.00270192 0.0172854 0.0049477
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0203868 0.376411 1
Loa Loa (eye worm) hypothetical protein 0.00270192 0.0172854 0.0459215
Onchocerca volvulus 0.00270192 0.0172854 1
Echinococcus multilocularis cathepsin b 0.0203868 0.376411 0.368582
Echinococcus granulosus calpain A 0.00345881 0.0326555 0.0156405
Loa Loa (eye worm) hypothetical protein 0.00270192 0.0172854 0.0459215
Onchocerca volvulus 0.00270192 0.0172854 1
Onchocerca volvulus 0.00270192 0.0172854 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.00885615 0.142259 0.5
Echinococcus multilocularis cathepsin b 0.0203868 0.376411 0.368582
Onchocerca volvulus Putative organic anion transporter 0.00270192 0.0172854 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.00345881 0.0326555 0.0205108
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0203868 0.376411 1
Loa Loa (eye worm) hypothetical protein 0.00270192 0.0172854 0.0459215
Onchocerca volvulus Putative organic anion transporter 0.00270192 0.0172854 1
Loa Loa (eye worm) hypothetical protein 0.00270192 0.0172854 0.0459215
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.00885615 0.142259 0.5
Giardia lamblia Cathepsin B precursor 0.00885615 0.142259 0.5
Onchocerca volvulus 0.00270192 0.0172854 1
Loa Loa (eye worm) sodium-independent organic anion transporter 0.00270192 0.0172854 0.0459215
Toxoplasma gondii cathepsin B 0.00885615 0.142259 1
Giardia lamblia Cathepsin B precursor 0.00885615 0.142259 0.5
Loa Loa (eye worm) hypothetical protein 0.00270192 0.0172854 0.0459215
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.00885615 0.142259 0.347993
Echinococcus multilocularis Solute carrier organic anion transporter family 0.00270192 0.0172854 0.0049477
Loa Loa (eye worm) hypothetical protein 0.00338497 0.0311559 0.0827709
Loa Loa (eye worm) cathepsin B 0.00885615 0.142259 0.377934
Loa Loa (eye worm) calpain family protein 1 0.00246129 0.012399 0.0329401
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.00345881 0.0326555 0.0156405
Loa Loa (eye worm) hypothetical protein 0.00277438 0.0187569 0.0498308
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.00338497 0.0311559 0.038623
Brugia malayi cathepsin B-like cysteine proteinase 0.0203868 0.376411 1
Loa Loa (eye worm) hypothetical protein 0.00270192 0.0172854 0.0459215
Onchocerca volvulus Putative organic anion transporter 0.00270192 0.0172854 1
Loa Loa (eye worm) hypothetical protein 0.00246129 0.012399 0.0329401
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.00345881 0.0326555 0.0427989
Onchocerca volvulus 0.00270192 0.0172854 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0203868 0.376411 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.83 uM Antiplasmodial activity against chloroquine-resistant blood-stage Plasmodium falciparum W2 after 48 hrs by flow cytometric analysis ChEMBL. 22683112

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22683112

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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