Detailed information for compound 1759623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.974 | Formula: C26H28ClF3N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCc1nc(c2n1CCN([C@H]2CCc1ccc(cc1)C(F)(F)F)[C@H](c1ccccc1)C(=O)NC)Cl
  • InChi: 1S/C26H28ClF3N4O2/c1-31-25(35)22(18-6-4-3-5-7-18)33-14-15-34-21(16-36-2)32-24(27)23(34)20(33)13-10-17-8-11-19(12-9-17)26(28,29)30/h3-9,11-12,20,22H,10,13-16H2,1-2H3,(H,31,35)/t20-,22+/m0/s1
  • InChiKey: JNCDOGYDRGKOCL-RBBKRZOGSA-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 hypocretin (orexin) receptor 1 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable thioesterase TesA 0.0139 0.3283 0.4398
Mycobacterium ulcerans polyketide synthase Pks9 0.0111 0.2195 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0167 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0111 0.2195 0.2941
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0139 0.3283 0.4398
Loa Loa (eye worm) hypothetical protein 0.0094 0.1557 0.0823
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0178 0.473 0.6337
Loa Loa (eye worm) hypothetical protein 0.0281 0.8637 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0178 0.473 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0167 0.4337 0.581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0178 0.473 0.6337
Schistosoma mansoni neuropeptide receptor 0.0128 0.2865 0.5
Mycobacterium ulcerans polyketide synthase 0.0167 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0167 0.4337 0.581
Echinococcus granulosus neuropeptide receptor 0.0128 0.2865 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0178 0.473 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks13 0.025 0.7465 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0178 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0167 0.4337 0.581
Onchocerca volvulus 0.0291 0.9021 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0162 0.4144 0.5551
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0156 0.3922 0.3889
Mycobacterium ulcerans polyketide synthase 0.0178 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0178 0.473 0.6337
Mycobacterium ulcerans thioesterase 0.0139 0.3283 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0135 0.3102 0.4155
Onchocerca volvulus Fatty acid synthase homolog 0.0301 0.9413 1
Mycobacterium ulcerans polyketide synthase Pks13 0.025 0.7465 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0178 0.473 0.6337
Mycobacterium leprae Polyketide synthase Pks13 0.025 0.7465 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0178 0.473 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0111 0.2195 0.2941
Mycobacterium ulcerans thioesterase TesA 0.0139 0.3283 0.4398
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0167 0.4337 0.0684
Echinococcus multilocularis G protein coupled receptor 139 0.0128 0.2865 0.5
Echinococcus multilocularis neuropeptide receptor 0.0128 0.2865 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0119 0.2515 0.3708
Loa Loa (eye worm) fatty acid synthase 0.0165 0.4253 0.4318
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0178 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0137 0.3185 0.4267
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0095 0.1609 0.2155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0167 0.4337 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0135 0.3102 0.4155
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0162 0.4144 0.5551
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0068 0.0571 0.0765
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0167 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0135 0.3102 0.4155
Mycobacterium ulcerans Type I modular polyketide synthase 0.0167 0.4337 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.025 0.7465 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0108 0.2116 0.2574
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0156 0.3922 0.5254
Mycobacterium ulcerans Type I modular polyketide synthase 0.0167 0.4337 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0167 0.4337 0.581
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0057 0.0188 0.0251
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.012 0.2556 0.3424

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 25 nM Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay ChEMBL. 23434414
IC50 (binding) = 1645 nM Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay ChEMBL. 23434414

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.

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