Detailed information for compound 48119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.979 | Formula: C23H28ClN9O4
  • H donors: 5 H acceptors: 8 LogP: 0.69 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCC(=O)NCCCCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
  • InChi: 1S/C23H28ClN9O4/c1-33(12-14-11-28-20-18(29-14)19(25)31-23(26)32-20)15-7-5-13(6-8-15)21(35)30-16(22(36)37)4-2-3-9-27-17(34)10-24/h5-8,11,16H,2-4,9-10,12H2,1H3,(H,27,34)(H,30,35)(H,36,37)(H4,25,26,28,31,32)
  • InChiKey: OUKAYMHBMLAPDR-UHFFFAOYSA-N  

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
Mus musculus dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 207 aa 30.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni amine GPCR 0.0339 0.6593 0.6593
Leishmania major C-8 sterol isomerase-like protein 0.0377 0.782 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0208 0.2345 0.5
Schistosoma mansoni dihydrofolate reductase 0.0208 0.2345 0.2345
Loa Loa (eye worm) dihydrofolate reductase 0.0208 0.2345 0.2345
Chlamydia trachomatis dihydrofolate reductase 0.0208 0.2345 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0208 0.2345 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.0445 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0445 1 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0377 0.782 0.5
Echinococcus granulosus dihydrofolate reductase 0.0208 0.2345 0.2345
Echinococcus multilocularis dihydrofolate reductase 0.0208 0.2345 0.2345
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0208 0.2345 0.5
Loa Loa (eye worm) hypothetical protein 0.0377 0.782 0.782
Loa Loa (eye worm) hypothetical protein 0.0193 0.1867 0.1867
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0445 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0377 0.782 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0445 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0445 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0377 0.782 0.7153

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.033 nM Inhibition of L1210 cultured murine leukemia cell growth ChEMBL. 3112397
IC50 (functional) = 0.033 nM Inhibition of L1210 cultured murine leukemia cell growth ChEMBL. 3112397
IC50 (binding) = 32 nM Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells ChEMBL. 3112397
IC50 (binding) = 32 nM Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells ChEMBL. 3112397
IC50 (functional) = 93 nM Inhibition of L1210/R81 murine leukemia cell growth ChEMBL. 3112397
IC50 (functional) = 93 nM Inhibition of L1210/R81 murine leukemia cell growth ChEMBL. 3112397
Resistance (binding) = 2800 Fold resistance of the compound calculated by dividing the IC50(L1210/R81) by the IC50(L1210) ChEMBL. 3112397

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 3112397

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.