Detailed information for compound 1457473

Basic information

Technical information
  • TDR Targets ID: 1457473
  • Name: 4-chloro-N'-[2-(4,6-diaminopyrimidin-2-yl)sul fanylacetyl]benzohydrazide
  • MW: 352.799 | Formula: C13H13ClN6O2S
  • H donors: 4 H acceptors: 4 LogP: 1.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nc(N)cc(n1)N)NNC(=O)c1ccc(cc1)Cl
  • InChi: 1S/C13H13ClN6O2S/c14-8-3-1-7(2-4-8)12(22)20-19-11(21)6-23-13-17-9(15)5-10(16)18-13/h1-5H,6H2,(H,19,21)(H,20,22)(H4,15,16,17,18)
  • InChiKey: BHFDWNPBBHUBJF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-chloro-N'-[2-[(4,6-diamino-2-pyrimidinyl)thio]-1-oxoethyl]benzohydrazide
  • 4-chloro-N'-[2-[(4,6-diaminopyrimidin-2-yl)thio]acetyl]benzohydrazide
  • 4-chloro-N'-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethanoyl]benzohydrazide
  • ASN 02833882
  • ZINC04126558
  • 4-Chloro-benzoic acid N'-[2-(4,6-diamino-pyrimidin-2-ylsulfanyl)-acetyl]-hydrazide
  • MLS000551994
  • SMR000172537

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Candida albicans cytochrome P450 556 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
Leishmania mexicana 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
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 major cytochrome p450-like protein 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
Brugia malayi Cytochrome P450 family 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
Trypanosoma brucei gambiense cytochrome P450, putative 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
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 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
Loa Loa (eye worm) CYP4Cod1 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
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 %
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 multilocularis tar DNA binding protein 0.0199 0.3281 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0185 0.3029 0.9232
Schistosoma mansoni hypothetical protein 0.0185 0.3029 0.4472
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0118 0.0359
Echinococcus granulosus GPCR family 2 0.0185 0.3029 0.9232
Schistosoma mansoni hypothetical protein 0.0185 0.3029 0.4472
Brugia malayi hypothetical protein 0.0025 0.0243 0.0158
Loa Loa (eye worm) TAR-binding protein 0.0199 0.3281 0.3201
Brugia malayi Cytochrome P450 family protein 0.0019 0.0136 0.005
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0185 0.3029 0.2968
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0136 0.0019
Brugia malayi Calcitonin receptor-like protein seb-1 0.0584 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0243 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0118 0.5
Brugia malayi N-terminal motif family protein 0.0192 0.3147 0.3087
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0118 0.0359
Loa Loa (eye worm) hypothetical protein 0.0025 0.0243 0.0127
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0118 0.0174
Schistosoma mansoni glutaminase 0.0298 0.5001 0.7383
Loa Loa (eye worm) hypothetical protein 0.0399 0.6773 0.6735
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0243 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0185 0.3029 0.9232
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0243 1
Trichomonas vaginalis glutaminase, putative 0.0298 0.5001 0.5
Echinococcus multilocularis GPCR, family 2 0.0185 0.3029 0.9232
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0118 0.0359
Leishmania major cytochrome p450-like protein 0.0019 0.0136 0.1466
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0192 0.3147 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0199 0.3281 0.3201
Brugia malayi latrophilin 2 splice variant baaae 0.0399 0.6773 0.6745
Loa Loa (eye worm) latrophilin receptor protein 2 0.0185 0.3029 0.2946
Schistosoma mansoni tar DNA-binding protein 0.0199 0.3281 0.4844
Brugia malayi Latrophilin receptor protein 2 0.0185 0.3029 0.2968
Loa Loa (eye worm) hypothetical protein 0.0185 0.3029 0.2946
Mycobacterium ulcerans glutaminase 0.0298 0.5001 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0185 0.3029 0.9232
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0243 1
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0136 0.1466
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0243 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0118 0.0359
Schistosoma mansoni tar DNA-binding protein 0.0199 0.3281 0.4844
Echinococcus granulosus tar DNA binding protein 0.0199 0.3281 1
Loa Loa (eye worm) RNA binding protein 0.0199 0.3281 0.3201
Schistosoma mansoni hypothetical protein 0.0185 0.3029 0.4472
Brugia malayi isocitrate dehydrogenase 0.0018 0.0118 0.0031
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0118 0.0031
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0584 1 1
Loa Loa (eye worm) glutaminase 2 0.0298 0.5001 0.4941
Schistosoma mansoni hypothetical protein 0.0185 0.3029 0.4472
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0136 0.0019
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0118 0.0359
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0136 0.1466
Schistosoma mansoni tar DNA-binding protein 0.0199 0.3281 0.4844
Brugia malayi glutaminase DH11.1 0.0298 0.5001 0.4957
Loa Loa (eye worm) hypothetical protein 0.0192 0.3147 0.3066
Loa Loa (eye worm) glutaminase 0.0298 0.5001 0.4941
Brugia malayi RNA binding protein 0.0199 0.3281 0.3222
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0136 0.1466
Brugia malayi RNA recognition motif domain containing protein 0.0199 0.3281 0.3222
Schistosoma mansoni hypothetical protein 0.0399 0.6773 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0243 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0243 1
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0136 0.0019
Brugia malayi TAR-binding protein 0.0199 0.3281 0.3222
Brugia malayi Cytochrome P450 family protein 0.0019 0.0136 0.005
Loa Loa (eye worm) hypothetical protein 0.0584 1 1
Schistosoma mansoni tar DNA-binding protein 0.0199 0.3281 0.4844
Leishmania major hypothetical protein, conserved 0.0025 0.0243 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0118 0.0359
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0185 0.3029 0.9232
Schistosoma mansoni tar DNA-binding protein 0.0199 0.3281 0.4844

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 28.18382931 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 39.81071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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