Detailed information for compound 1823522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.49 | Formula: C21H23N3O4S
  • H donors: 1 H acceptors: 4 LogP: 1.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1C[C@H]1c1cccnc1)Nc1ccc(cc1)S(=O)(=O)N1CC2CCC(C1)O2
  • InChi: 1S/C21H23N3O4S/c25-21(20-10-19(20)14-2-1-9-22-11-14)23-15-3-7-18(8-4-15)29(26,27)24-12-16-5-6-17(13-24)28-16/h1-4,7-9,11,16-17,19-20H,5-6,10,12-13H2,(H,23,25)/t16?,17?,19-,20+/m0/s1
  • InChiKey: XTJBCFNMRKMFGP-ZYKFHVCXSA-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 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 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens nicotinamide phosphoribosyltransferase Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 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
Candida albicans cytochrome P450 556 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
Brugia malayi 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
Echinococcus multilocularis nicotinamide phosphoribosyltransferase Get druggable targets OG5_133520 All targets in OG5_133520
Brugia malayi Pre-B cell enhancing factor precursor Get druggable targets OG5_133520 All targets in OG5_133520
Schistosoma japonicum ko:K03462 nicotinamide phosphoribosyltransferase [EC2.4.2.12], putative Get druggable targets OG5_133520 All targets in OG5_133520
Trypanosoma brucei gambiense cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
Trypanosoma cruzi 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
Leishmania infantum 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
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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus nicotinamide phosphoribosyltransferase Get druggable targets OG5_133520 All targets in OG5_133520
Trypanosoma cruzi cytochrome P450, putative 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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K03462 nicotinamide phosphoribosyltransferase [EC2.4.2.12], putative Get druggable targets OG5_133520 All targets in OG5_133520
Loa Loa (eye worm) CYP4Cod1 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
Candida albicans cytochrome P450 56 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Brugia malayi Cytochrome P450 family 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
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
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 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus mitogen activated protein kinase 0.2165 1 1
Treponema pallidum nicotinate phosphoribosyltransferase 0.0078 0.0048 0.5
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0078 0.0048 0.5
Brugia malayi Pre-B cell enhancing factor precursor 0.0418 0.1671 0.1671
Echinococcus multilocularis mitogen activated protein kinase 3 0.2165 1 1
Schistosoma mansoni serine/threonine protein kinase 0.2165 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.2165 1 1
Giardia lamblia Kinase, CMGC MAPK 0.2165 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.2165 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2165 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.2165 1 1
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0418 0.1671 0.1631
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.2165 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2165 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.2165 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.2165 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.2165 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.2165 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2165 1 1
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0078 0.0048 0.5
Trypanosoma brucei protein kinase, putative 0.2165 1 1
Loa Loa (eye worm) pre-B cell enhancing factor 0.0418 0.1671 0.1671
Trichomonas vaginalis CMGC family protein kinase 0.2165 1 1
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0078 0.0048 0.5
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0078 0.0048 0.5
Trichomonas vaginalis CMGC family protein kinase 0.2165 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2165 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.2165 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 16 ml/min.kg Clearance in human liver microsomes at 1 uM up to 60 mins by LC-MS/MS analysis ChEMBL. 24405419
IC50 (binding) = 0.0088 uM Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP ChEMBL. 24405419
IC50 (functional) = 0.0097 uM Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodamine B assay ChEMBL. 24405419
IC50 (ADMET) = 2.5 uM Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC-MS/MS analysis ChEMBL. 24405419
IC50 (ADMET) = 7.8 uM Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis ChEMBL. 24405419
IC50 (ADMET) = 8.9 uM Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis ChEMBL. 24405419
IC50 (ADMET) > 10 uM Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis ChEMBL. 24405419
IC50 (ADMET) > 10 uM Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis ChEMBL. 24405419
IC50 (ADMET) > 10 uM Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis ChEMBL. 24405419
Inhibition (ADMET) < 15 % Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as AUC shift by LC-MS/MS analysis relative to control ChEMBL. 24405419
Inhibition (ADMET) < 15 % Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as AUC shift by LC-MS/MS analysis relative to control ChEMBL. 24405419

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24405419

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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