Detailed information for compound 1682739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.689 | Formula: C28H36N6O2S
  • H donors: 1 H acceptors: 4 LogP: 4.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1nc2c(n1c1nc3cc(sc3c(n1)N1CCOCC1)CN1CCC(CC1)C(O)(C)C)cccc2
  • InChi: 1S/C28H36N6O2S/c1-4-24-29-21-7-5-6-8-23(21)34(24)27-30-22-17-20(18-32-11-9-19(10-12-32)28(2,3)35)37-25(22)26(31-27)33-13-15-36-16-14-33/h5-8,17,19,35H,4,9-16,18H2,1-3H3
  • InChiKey: RUHKZUQCHSCKRS-UHFFFAOYSA-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans cytochrome P450 556 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
Brugia malayi Cytochrome P450 family 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
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 mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
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 brucei gambiense cytochrome P450, putative 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum ko:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania donovani 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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.1117 0.9555
Loa Loa (eye worm) hypothetical protein 0.0042 0.0198 0.0383
Loa Loa (eye worm) mbt repeat family protein 0.0265 0.3004 0.58
Brugia malayi jmjC domain containing protein 0.0131 0.1324 0.2556
Echinococcus granulosus polycomb protein SCMH1 0.0255 0.2874 0.483
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.1161 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0128 0.0247
Loa Loa (eye worm) hypothetical protein 0.0077 0.0637 0.1231
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0092 0.0828 0.1392
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.1161 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.0637 0.1071
Echinococcus multilocularis histone acetyltransferase myst3 0.0039 0.0165 0.0277
Entamoeba histolytica hypothetical protein 0.0094 0.0857 0.6931
Schistosoma mansoni chromobox protein 0.0189 0.2047 0.2047
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.2167 0.4184
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.1161 0.2242
Schistosoma mansoni myelin transcription factor 1 myt1 0.0092 0.0828 0.0828
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.0392 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0499 0.5951 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.0857 0.6931
Echinococcus granulosus chromobox protein 2 0.0189 0.2047 0.3441
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0314 0.3615 0.6074
Schistosoma mansoni phd finger protein 0.0039 0.0165 0.0165
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0092 0.0828 0.16
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.247 0.247
Echinococcus granulosus histone acetyltransferase MYST2 0.0092 0.0828 0.1392
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.004 0.0172 0.0426
Toxoplasma gondii PLU-1 family protein 0.0042 0.0204 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0172 0.0332
Loa Loa (eye worm) MBCTL1 0.0092 0.0828 0.16
Echinococcus multilocularis lysine specific demethylase 5A 0.0074 0.0608 0.1022
Brugia malayi mbt repeat family protein 0.0265 0.3004 0.58
Echinococcus granulosus histone acetyltransferase myst3 0.0039 0.0165 0.0277
Echinococcus multilocularis SAM and MBT domain containing protein 0.0369 0.4308 0.7239
Echinococcus granulosus lysine specific demethylase 5A 0.0089 0.0795 0.1336
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.0637 0.1231
Plasmodium falciparum JmjC domain-containing protein, putative 0.0028 0.0025 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.1161 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.0696 0.5294
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.0696 0.5294
Schistosoma mansoni sex comb on midleg homolog 0.0255 0.2874 0.2874
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0369 0.4308 0.4308
Loa Loa (eye worm) jmjC domain-containing protein 0.0131 0.1324 0.2556
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.247 0.4151
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.1161 1
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0314 0.3615 0.6074
Schistosoma mansoni jumonji/arid domain-containing protein 0.0089 0.0795 0.0795
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.247 0.4151
Loa Loa (eye worm) hypothetical protein 0.0092 0.0828 0.16
Echinococcus multilocularis chromobox protein 2 0.0189 0.2047 0.3441
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0109 0.1049 0.1762
Loa Loa (eye worm) hypothetical protein 0.0438 0.5179 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0092 0.0828 0.1392
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.0334 0.1637
Plasmodium vivax JmjC domain containing protein 0.0028 0.0025 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.1161 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.004 0.0172 0.0172
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.0984 0.19
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0092 0.0828 0.1392
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0438 0.5179 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0109 0.1049 0.1762
Echinococcus multilocularis polycomb protein SCMH1 0.0255 0.2874 0.483
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.1161 1
Schistosoma mansoni sex comb on midleg homolog 0.0255 0.2874 0.2874
Schistosoma mansoni hypothetical protein 0.0314 0.3615 0.3615
Schistosoma mansoni jumonji/arid domain-containing protein 0.0089 0.0795 0.0795
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0499 0.5951 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.0637 0.1071
Echinococcus granulosus SAM and MBT domain containing protein 0.0369 0.4308 0.7239
Brugia malayi mbt repeat family protein 0.0438 0.5179 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0.0172 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay ChEMBL. 22877085
IC50 (binding) = 5.3 nM Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay ChEMBL. 22626259
IC50 (binding) = 116 nM Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay ChEMBL. 22877085
IC50 (binding) = 0.116 uM Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein ChEMBL. 22626259
IC50 (ADMET) > 10 uM Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins ChEMBL. 22626259
Ki (binding) = 5.5 nM Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay ChEMBL. 23867164

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

3 literature references were collected for this gene.

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