Detailed information for compound 1514460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.664 | Formula: C27H35N5O2S
  • H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(Cc1ccccc1)CCCNC(=O)Cn1nc(CC)n2c(c1=O)cc1c2cc(s1)C
  • InChi: 1S/C27H35N5O2S/c1-4-6-14-30(18-21-11-8-7-9-12-21)15-10-13-28-26(33)19-31-27(34)23-17-24-22(16-20(3)35-24)32(23)25(5-2)29-31/h7-9,11-12,16-17H,4-6,10,13-15,18-19H2,1-3H3,(H,28,33)
  • InChiKey: UJOFCLMUSALWEA-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 geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis voltage gated potassium channel 0.0032 0.0563 0.0563
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0104 0.451 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0563 0.1145
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0112 0.4913 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0112 0.4913 0.4913
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0112 0.4913 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0032 0.0563 0.0563
Schistosoma mansoni voltage-gated potassium channel 0.0122 0.5476 0.5476
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0032 0.0563 0.0563
Schistosoma mansoni voltage-gated potassium channel 0.0032 0.0563 0.0563
Echinococcus granulosus voltage gated potassium channel 0.0032 0.0563 0.0563
Schistosoma mansoni voltage-gated potassium channel 0.0032 0.0563 0.0563
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0104 0.451 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.4104 0.8354
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0112 0.4913 0.4913
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0032 0.0563 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.0122 0.5476 0.5476

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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