Detailed information for compound 1307426

Basic information

Technical information
  • TDR Targets ID: 1307426
  • Name: 3,4-dichloro-N'-(2-pyrrol-1-ylbenzoyl)benzohy drazide
  • MW: 374.221 | Formula: C18H13Cl2N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)Cl)Cl)NNC(=O)c1ccccc1n1cccc1
  • InChi: 1S/C18H13Cl2N3O2/c19-14-8-7-12(11-15(14)20)17(24)21-22-18(25)13-5-1-2-6-16(13)23-9-3-4-10-23/h1-11H,(H,21,24)(H,22,25)
  • InChiKey: AGVSMNZDBBPDBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,4-dichloro-N'-[oxo-[2-(1-pyrrolyl)phenyl]methyl]benzohydrazide
  • 3,4-dichloro-N'-(2-pyrrol-1-ylphenyl)carbonyl-benzohydrazide
  • ZINC01394344
  • CDS1_001662
  • DivK1c_002702
  • Bionet1_004206
  • 6P-362S
  • MLS000327073
  • N'-(3,4-dichlorobenzoyl)-2-(1H-pyrrol-1-yl)benzenecarbohydrazide
  • SMR000179663

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 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) 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
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
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
Candida albicans cytochrome P450 56 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_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_126582 All targets in OG5_126582
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
Trypanosoma congolense 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 cytochrome P450 556 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
Trypanosoma brucei 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
Loa Loa (eye worm) 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 Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania braziliensis 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 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
Schistosoma mansoni hypothetical protein 0.0173 0.1608 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.033 0.3075
Loa Loa (eye worm) hypothetical protein 0.0021 0.0012 0.0112
Mycobacterium tuberculosis Probable 5'-3' exonuclease 0.0045 0.0268 0.0967
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0267 0.2582 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0012 0.0112
Onchocerca volvulus 0.0031 0.0122 0.0111
Schistosoma mansoni serine/threonine protein kinase 0.002 0.0003 0.002
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021 0.0012 0.0025
Onchocerca volvulus 0.0085 0.0684 0.0673
Chlamydia trachomatis DNA polymerase I 0.0064 0.0461 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0159 0.0221
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0064 0.0461 1
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0107 0.0225
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0172 0.1073
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0.0045 0.0737
Giardia lamblia Telomerase catalytic subunit 0.0267 0.2582 1
Echinococcus granulosus peregrin 0.003 0.0107 0.0225
Schistosoma mansoni chromobox protein 0.0071 0.054 0.3361
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0172 0.0364
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021 0.0012 0.0025
Leishmania major telomerase reverse transcriptase, putative 0.0267 0.2582 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0021 0.0012 0.0025
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.1072 1
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0551 0.343
Onchocerca volvulus Alhambra homolog 0.003 0.0107 0.0095
Trypanosoma brucei polo-like protein kinase 0.0097 0.0805 0.2997
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0172 0.1073
Echinococcus granulosus L aminoadipate semialdehyde 0.0085 0.0684 0.1443
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0021 0.0012 0.0025
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0267 0.2582 1
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0295 0.3665
Loa Loa (eye worm) hypothetical protein 0.0035 0.0159 0.1488
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.1072 1
Brugia malayi PHD-finger family protein 0.003 0.0107 0.0148
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0213 0.0201
Echinococcus multilocularis chromobox protein 1 0.0071 0.054 0.1139
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0328 0.0455
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0328 0.3062
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.002 0.0003 0.0031
Entamoeba histolytica hypothetical protein 0.0072 0.0551 0.6846
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.0268 0.0996
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0085 0.0684 0.4257
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295 0.2877 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0024 0.0045 0.0115
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0021 0.0012 0.0075
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.0805 0.7513
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0805 1
Echinococcus granulosus expressed protein 0.0382 0.3788 0.7988
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.002 0.0003 0.0005
Entamoeba histolytica hypothetical protein 0.0072 0.0551 0.6846
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0107 0.0996
Brugia malayi SWIRM domain containing protein 0.0021 0.0012 0.0017
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0024 0.0045 0.0115
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0551 0.1163
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0805 1
Echinococcus granulosus geminin 0.0173 0.1608 0.339
Brugia malayi Cytochrome P450 family protein 0.0032 0.0125 0.0174
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0274 0.266 1
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0229 0.0483
Schistosoma mansoni serine/threonine protein kinase 0.002 0.0003 0.002
Brugia malayi amine oxidase, flavin-containing family protein 0.0021 0.0012 0.0017
Entamoeba histolytica hypothetical protein 0.0072 0.0551 0.6846
Loa Loa (eye worm) hypothetical protein 0.0021 0.0012 0.0112
Echinococcus granulosus neuropeptide s receptor 0.0473 0.4742 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295 0.2877 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0091 0.1127
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0244 0.0233
Schistosoma mansoni amine oxidase 0.0021 0.0012 0.0075
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0085 0.0684 0.0949
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0439 0.4094
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.0805 0.1699
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.054 0.5039
Plasmodium vivax telomerase reverse transcriptase, putative 0.0267 0.2582 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0024 0.0045 0.0129
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.0805 0.3087
Brugia malayi jmjC domain containing protein 0.0036 0.0172 0.0239
Schistosoma mansoni chromobox protein 0.0071 0.054 0.3361
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0024 0.0045 0.0129
Echinococcus granulosus chromobox protein 1 0.0071 0.054 0.1139
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0172 0.1608
Echinococcus multilocularis expressed protein 0.0382 0.3788 0.7988
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0213 0.2641
Treponema pallidum DNA polymerase I (polA) 0.0064 0.0461 1
Brugia malayi hypothetical protein 0.0072 0.0551 0.0765
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0045 0.0268 0.0996
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.0022 0.0027 0.0057
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0805 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0107 0.0369
Schistosoma mansoni hypothetical protein 0.003 0.0107 0.0664
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0229 0.0483
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.0805 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0064 0.0461 1
Brugia malayi jmjC domain containing protein 0.0098 0.0816 0.1132
Echinococcus granulosus chromobox protein 1 0.0071 0.054 0.1139
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0107 0.0369
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0805 1
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.0268 0.0879
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0805 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0805 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0085 0.0684 0.1443
Loa Loa (eye worm) hypothetical protein 0.0021 0.0012 0.0112
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0244 0.3035
Trichomonas vaginalis chromobox protein, putative 0.0071 0.054 0.6708
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0805 0.3087
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0244 0.3035
Trichomonas vaginalis chromobox protein, putative 0.0071 0.054 0.6708
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0064 0.0461 0.1695
Loa Loa (eye worm) hypothetical protein 0.004 0.0213 0.1984
Plasmodium falciparum phd finger protein, putative 0.003 0.0107 0.0369
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.0268 0.0996
Echinococcus multilocularis beta adrenergic receptor kinase 0.002 0.0003 0.0007
Loa Loa (eye worm) hypothetical protein 0.0021 0.0012 0.0112
Loa Loa (eye worm) hypothetical protein 0.0021 0.0012 0.0112
Loa Loa (eye worm) hypothetical protein 0.0031 0.0122 0.1142
Trypanosoma brucei telomerase reverse transcriptase 0.0267 0.2582 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0684 0.6383
Echinococcus multilocularis peregrin 0.003 0.0107 0.0225
Loa Loa (eye worm) hypothetical protein 0.003 0.0107 0.0996
Schistosoma mansoni serine/threonine protein kinase 0.002 0.0003 0.002
Schistosoma mansoni hypothetical protein 0.0035 0.0159 0.0992
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.0805 0.1117
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0551 0.1163
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0213 0.2641
Echinococcus multilocularis chromobox protein 1 0.0071 0.054 0.1139
Giardia lamblia Kinase, PLK 0.0097 0.0805 0.2822
Brugia malayi Heterochromatin protein 1 0.0071 0.054 0.0749
Schistosoma mansoni jumonji domain containing protein 0.0078 0.0606 0.3772
Toxoplasma gondii RNA-directed DNA polymerase 0.0267 0.2582 1
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0045 0.0268 0.0996
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0805 1
Brugia malayi MH2 domain containing protein 0.0122 0.1072 0.1486
Echinococcus granulosus neuropeptide receptor A26 0.0473 0.4742 1
Brugia malayi Telomerase reverse transcriptase 0.071 0.7213 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0328 0.0455
Entamoeba histolytica hypothetical protein 0.0024 0.0045 0.056
Mycobacterium ulcerans DNA polymerase I 0.0064 0.0461 0.1567
Plasmodium vivax hypothetical protein, conserved 0.003 0.0107 0.0369
Echinococcus granulosus beta-adrenergic receptor kinase 0.002 0.0003 0.0007
Plasmodium falciparum telomerase reverse transcriptase 0.0267 0.2582 1
Brugia malayi chromobox protein homolog 3 0.004 0.0213 0.0295
Echinococcus multilocularis geminin 0.0173 0.1608 0.339
Leishmania major phosphopantetheinyl transferase-like protein 0.0024 0.0045 0.0129
Schistosoma mansoni amine oxidase 0.0021 0.0012 0.0075
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0107 0.0225
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.0805 0.1699
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0805 0.3087
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.0816 0.1722
Mycobacterium ulcerans 5'-3' exonuclease 0.0045 0.0268 0.0894
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0024 0.0045 0.0125
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0125 0.1168
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0045 0.0129
Echinococcus multilocularis neuropeptide s receptor 0.0473 0.4742 1
Echinococcus multilocularis neuropeptide receptor A26 0.0473 0.4742 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0091 0.1127
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0107 0.0664
Schistosoma mansoni hypothetical protein 0.0173 0.1608 1
Mycobacterium leprae conserved hypothetical protein 0.0024 0.0045 0.0737
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0295 0.3665
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0045 0.0129
Brugia malayi hypothetical protein 0.0021 0.0012 0.0017
Entamoeba histolytica hypothetical protein 0.0072 0.0551 0.6846
Brugia malayi Bromodomain containing protein 0.003 0.0107 0.0148
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.0268 0.0996
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.0805 0.0794
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.0805 0.501
Echinococcus multilocularis 0.0021 0.0012 0.0025
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.0816 0.1722
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0021 0.0012 0.0075
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.002 0.0003 0.0031
Schistosoma mansoni kinase 0.0049 0.0308 0.1919
Loa Loa (eye worm) hypothetical protein 0.0051 0.0328 0.3062
Schistosoma mansoni hypothetical protein 0.0072 0.0551 0.343
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0172 0.0364

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-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No 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) = 3.981071706 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
AC50 (functional) = 15.84893192 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) = 25.11886432 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
Potency (functional) 0.3696 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) 1.3115 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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