Detailed information for compound 1788971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.582 | Formula: C24H27N7OS
  • H donors: 2 H acceptors: 4 LogP: 4.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(cc1)c1nnc(n1C)S
  • InChi: 1S/C24H27N7OS/c1-15-6-12-18(13-7-15)31-20(14-19(29-31)24(2,3)4)26-22(32)25-17-10-8-16(9-11-17)21-27-28-23(33)30(21)5/h6-14H,1-5H3,(H,28,33)(H2,25,26,32)
  • InChiKey: LCGWKKYPAXXXPK-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 cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens protein tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 8 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) cytochrome P450 family protein 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like 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 cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 major cytochrome p450-like protein 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Cytochrome P450 family protein 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
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) CYP4Cod1 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
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513

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 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 8 490 aa 435 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450, putative 0.0036 0 0.5
Entamoeba histolytica hypothetical protein 0.0157 0.0785 0.5
Leishmania major cytochrome p450-like protein 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.0785 0.0785
Echinococcus multilocularis beta adrenergic receptor kinase 0.0161 0.081 0.003
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.0785 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0095 0.0381 0.0381
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0157 0.0785 0.0785
Schistosoma mansoni tyrosine kinase 0.0305 0.1752 0.1049
Trypanosoma cruzi cytochrome P450, putative 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.0785 0.0785
Brugia malayi Cytochrome P450 family protein 0.0095 0.0381 0.0381
Loa Loa (eye worm) hypothetical protein 0.0157 0.0785 0.0785
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0161 0.081 0.081
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.0785 0.5
Loa Loa (eye worm) TK/FAK protein kinase 0.0309 0.1775 0.1775
Brugia malayi PXA domain containing protein 0.0157 0.0785 0.0785
Brugia malayi regulator of G-protein signaling egl-10 0.0157 0.0785 0.0785
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.081 0.0027
Loa Loa (eye worm) hypothetical protein 0.0157 0.0785 0.0785
Brugia malayi Regulator of G protein signaling domain containing protein 0.0157 0.0785 0.0785
Brugia malayi Regulator of G protein signaling domain containing protein 0.0157 0.0785 0.0785
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1415 0.8979 1
Trypanosoma brucei cytochrome P450, putative 0.0036 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.0785 0.5
Brugia malayi hypothetical protein 0.0157 0.0785 0.0785
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.0785 0.5
Loa Loa (eye worm) RGS-3 protein 0.0157 0.0785 0.0785
Brugia malayi hypothetical protein 0.0157 0.0785 0.0785
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.0785 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0036 0 0.5
Echinococcus granulosus beta-adrenergic receptor kinase 0.0161 0.081 0.003
Schistosoma mansoni serine/threonine protein kinase 0.1572 1 1
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1415 0.8979 0.8979
Loa Loa (eye worm) hypothetical protein 0.0157 0.0785 0.0785
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0157 0.0785 0.5
Echinococcus multilocularis protein tyrosine kinase 0.0305 0.1752 0.118
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1572 1 1
Brugia malayi A-kinase anchor protein 10, precursor 0.0157 0.0785 0.0785
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1415 0.8979 0.8979
Brugia malayi PXA domain containing protein 0.0157 0.0785 0.0785
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1415 0.8979 0.8979
Brugia malayi Protein kinase domain containing protein 0.0309 0.1775 0.1775
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1415 0.8979 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.0785 0.0785
Echinococcus granulosus protein tyrosine kinase 0.0305 0.1752 0.118
Entamoeba histolytica hypothetical protein 0.0157 0.0785 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.081 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.0785 0.5
Entamoeba histolytica hypothetical protein 0.0157 0.0785 0.5
Loa Loa (eye worm) PXA domain-containing protein 0.0157 0.0785 0.0785
Brugia malayi regulator of G-protein signaling rgs-7 0.0157 0.0785 0.0785

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 0.3 % Fraction unbound in mouse serum ChEMBL. 23973211
Fu (ADMET) = 0.35 % Fraction unbound in human serum ChEMBL. 23973211
IC50 (ADMET) = 4.8 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 23973211
IC50 (ADMET) > 10 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 23973211
IC50 (ADMET) > 10 uM Inhibition of CYP2C19 (unknown origin) ChEMBL. 23973211
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 23973211
IC50 (ADMET) > 10 uM Inhibition of CYP2C8 (unknown origin) ChEMBL. 23973211
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 (unknown origin) ChEMBL. 23973211
IC50 (binding) > 10 uM Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis ChEMBL. 23973211
Kd (binding) = 4 uM Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay ChEMBL. 23973211

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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