Detailed information for compound 2155740

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.212 | Formula: C27H30F3N5OS
  • H donors: 1 H acceptors: 3 LogP: 4.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)Cc1ccc(cc1)c1nnc(n1C)SCCCN1CC[C@@]2(C1)C[C@@H]2c1ccc(cc1)C(F)(F)F
  • InChi: InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1
  • InChiKey: BCTUVZJFJIFLND-GJZUVCINSA-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 1, subfamily A, polypeptide 2 References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 References
Homo sapiens dopamine receptor D3 References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 References
Homo sapiens dopamine receptor D2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans cytochrome P450 56 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) CYP4Cod1 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
Loa Loa (eye worm) hypothetical 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
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
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 brucei 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
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
Trypanosoma cruzi cytochrome P450, putative 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 hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
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 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.5457 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0021 0.1897 0.5
Loa Loa (eye worm) cytochrome P450 0.0021 0.1897 0.1897
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.3757 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.5972 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0021 0.1897 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0021 0.1897 0.5
Trypanosoma brucei cytochrome P450, putative 0.0032 0.3757 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.3757 0.3757
Brugia malayi Cytochrome P450 family protein 0.0021 0.1897 0.1551
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0021 0.1897 0.5
Brugia malayi cytochrome P450 0.0021 0.1897 0.1551
Leishmania major cytochrome p450-like protein 0.0032 0.3757 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0021 0.1897 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0021 0.1897 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.5457 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0021 0.1897 0.5
Mycobacterium leprae putative cytochrome p450 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0021 0.1897 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.6692 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0021 0.1897 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0021 0.1897 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.3757 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.3757 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.6692 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.3757 0.3757
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0021 0.1897 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.5972 0.58
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0021 0.1897 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0021 0.1897 0.5
Echinococcus multilocularis 0.0021 0.1897 0.2675
Brugia malayi Cytochrome P450 family protein 0.0032 0.3757 0.3491
Schistosoma mansoni hypothetical protein 0.0021 0.1897 0.2368
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.5972 0.5972
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0021 0.1897 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0409 0.0409
Brugia malayi Cytochrome P450 family protein 0.0032 0.3757 0.3491
Loa Loa (eye worm) CYP4Cod1 0.0032 0.3757 0.3757
Schistosoma mansoni cytochrome P450 0.0021 0.1897 0.2368
Loa Loa (eye worm) hypothetical protein 0.0039 0.4938 0.4938
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.5972 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0021 0.1897 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0021 0.1897 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0021 0.1897 0.2675

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.12 Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay LITERATURE. 27564135
IC50 (ADMET) > 7 uM Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay LITERATURE. 27564135
IC50 (ADMET) > 7 uM Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay LITERATURE. 27564135
IC50 (ADMET) > 7 uM Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay LITERATURE. 27564135
IC50 (ADMET) > 7 uM Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay LITERATURE. 27564135
IC50 (ADMET) > 7 uM Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay LITERATURE. 27564135
Ki (binding) = 6.33 Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scintillation counting LITERATURE. 27564135
Ki (binding) = 9.07 Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting LITERATURE. 27564135

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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