Detailed information for compound 1198837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.984 | Formula: C24H24ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)c1ccc2c(c1)CCNC2)Cl)c1ccccc1
  • InChi: 1S/C24H24ClN3O3S/c1-2-28(20-6-4-3-5-7-20)32(30,31)21-10-11-22(25)23(15-21)27-24(29)18-8-9-19-16-26-13-12-17(19)14-18/h3-11,14-15,26H,2,12-13,16H2,1H3,(H,27,29)
  • InChiKey: RLLQZNKWXMDKBR-UHFFFAOYSA-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi ISWI complex protein 0.0017 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0294 0.0366
Trypanosoma brucei ISWI complex protein 0.0017 0 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.1214 0.1287
Leishmania major hypothetical protein, conserved 0.0017 0 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0294 0.0366
Brugia malayi Bromodomain containing protein 0.0042 0.3853 0.2673
Trypanosoma cruzi ISWI complex protein 0.0017 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0294 0.0366
Schistosoma mansoni zinc finger protein 0.0021 0.0717 0.0891
Loa Loa (eye worm) hypothetical protein 0.0047 0.4581 0.4769
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.1214 0.1287
Loa Loa (eye worm) hypothetical protein 0.0045 0.4261 0.4413
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.3456 0.4427
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.7437 1
Schistosoma mansoni hypothetical protein 0.0023 0.0894 0.1112
Schistosoma mansoni bromodomain containing protein 0.0069 0.8037 1
Echinococcus multilocularis zinc finger protein 0.0021 0.0717 0.0592
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0894 0.0667
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.1214 0.151
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0397 0.0114
Loa Loa (eye worm) hypothetical protein 0.0042 0.3864 0.3972
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.7437 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.3456 0.4427
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0294 0.0366
Echinococcus granulosus zinc finger protein 0.0021 0.0717 0.0592
Loa Loa (eye worm) hypothetical protein 0.0077 0.9283 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.604 uM DNDI DNDI. No reference
IC50 (functional) > 1 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC50 (functional) = 2.16 uM DNDI: Leish (macro) in Vitro ChEMBL. No reference
IC50 (ADMET) = 5.83 uM DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone ChEMBL. No reference
IC50 (functional) = 8 uM DNDI: Leish (macro) in Vitro ChEMBL. No reference
IC50 = 29.37 uM DNDI: Cytotoxicity in vitro, against human lung fibroblast (MRC-5) cells ChEMBL. No reference
IC90 (functional) > 1 uM DNDI: Chagas in Vitro ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense
Leishmania infantum ChEMBL23
Trypanosoma cruzi ChEMBL23

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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