Detailed information for compound 1828839

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 555.043 | Formula: C28H32ClFN6O3
  • H donors: 2 H acceptors: 3 LogP: 4.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)N1CCCC1)Nc1cc2c(ncnc2cc1O[C@@H]1COCC1)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C28H32ClFN6O3/c29-22-13-18(3-4-23(22)30)33-27-21-14-25(26(15-24(21)31-17-32-27)39-20-7-12-38-16-20)34-28(37)36-10-5-19(6-11-36)35-8-1-2-9-35/h3-4,13-15,17,19-20H,1-2,5-12,16H2,(H,34,37)(H,31,32,33)/t20-/m0/s1
  • InChiKey: LFEGDHBZJSJJHP-FQEVSTJZSA-N  


Substructure search Similarity search

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 erb-b2 receptor tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens erb-b2 receptor tyrosine kinase 4 References
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
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
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0312 0.4144 0.5551
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0322 0.4337 0.3649
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0322 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0322 0.4337 0.581
Mycobacterium ulcerans polyketide synthase 0.0342 0.473 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0322 0.4337 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.013 0.0571 0.0765
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0481 0.7465 1
Echinococcus multilocularis 0.0251 0.2939 0.2752
Mycobacterium ulcerans Type I modular polyketide synthase 0.0322 0.4337 0.581
Mycobacterium leprae Probable polyketide synthase Pks1 0.0342 0.473 0.6337
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0342 0.473 0.6337
Schistosoma mansoni tyrosine kinase 0.05 0.7822 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0342 0.473 0.6337
Brugia malayi Furin-like cysteine rich region family protein 0.05 0.7822 0.7557
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0259 0.3102 0.4155
Mycobacterium ulcerans polyketide synthase 0.0322 0.4337 0.581
Schistosoma mansoni tyrosine kinase 0.0333 0.455 0.5143
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0213 0.2195 0.2941
Mycobacterium ulcerans Type I modular polyketide synthase 0.0322 0.4337 0.581
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0342 0.473 0.6337
Loa Loa (eye worm) hypothetical protein 0.018 0.1557 0.0823
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0111 0.0188 0.0251
Onchocerca volvulus 0.0561 0.9021 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0231 0.2556 0.3424
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0213 0.2195 0.2941
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0322 0.4337 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0312 0.4144 0.5551
Loa Loa (eye worm) TK/EGFR protein kinase 0.05 0.7822 0.8943
Loa Loa (eye worm) TK/INSR protein kinase 0.0156 0.1085 0.0212
Echinococcus granulosus epidermal growth factor receptor 0.05 0.7822 1
Echinococcus multilocularis epidermal growth factor receptor 0.0333 0.455 0.5143
Loa Loa (eye worm) hypothetical protein 0.0541 0.8637 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0259 0.3102 0.4155
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0301 0.3922 0.3889
Toxoplasma gondii type I fatty acid synthase, putative 0.0342 0.473 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0268 0.3283 0.4398
Echinococcus multilocularis epidermal growth factor receptor 0.05 0.7822 1
Loa Loa (eye worm) fatty acid synthase 0.0318 0.4253 0.4318
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0342 0.473 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0322 0.4337 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0183 0.1609 0.2155
Mycobacterium ulcerans thioesterase TesA 0.0268 0.3283 0.4398
Onchocerca volvulus Fatty acid synthase homolog 0.0581 0.9413 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0342 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0322 0.4337 0.581
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0209 0.2116 0.2574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0259 0.3102 0.4155
Mycobacterium ulcerans thioesterase 0.0268 0.3283 0.4398
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0301 0.3922 0.5254
Schistosoma mansoni tyrosine kinase 0.0331 0.4509 0.5083
Schistosoma mansoni tyrosine kinase 0.0333 0.455 0.5143
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0333 0.455 0.5143
Schistosoma mansoni tyrosine kinase 0.0331 0.4509 0.5083
Brugia malayi AMP-binding enzyme family protein 0.0301 0.3922 0.3182
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0342 0.473 0.6337
Echinococcus granulosus epidermal growth factor receptor 0.0333 0.455 0.5143
Mycobacterium ulcerans polyketide synthase Pks9 0.0213 0.2195 0.2941
Mycobacterium leprae Polyketide synthase Pks13 0.0481 0.7465 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0263 0.3185 0.4267
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0481 0.7465 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0342 0.473 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0322 0.4337 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0229 0.2515 0.3708
Schistosoma mansoni tyrosine kinase 0.0331 0.4509 0.5083
Mycobacterium ulcerans polyketide synthase Pks13 0.0481 0.7465 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0268 0.3283 0.4398

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.265 uM Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA ChEMBL. 24183742
IC50 (binding) = 1.594 uM Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA ChEMBL. 24183742
IC50 (functional) = 9.6 uM Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M mutant after 72 hrs by SRB assay ChEMBL. 24183742

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24183742

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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