Detailed information for compound 1373745

Basic information

Technical information
  • TDR Targets ID: 1373745
  • Name: 1-[(4-chlorophenyl)methyl]-3-[(2-thiophen-2-y lacetyl)amino]thiourea
  • MW: 339.863 | Formula: C14H14ClN3OS2
  • H donors: 3 H acceptors: 1 LogP: 2.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccs1)NNC(=S)NCc1ccc(cc1)Cl
  • InChi: 1S/C14H14ClN3OS2/c15-11-5-3-10(4-6-11)9-16-14(20)18-17-13(19)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,19)(H2,16,18,20)
  • InChiKey: IYPPQSUPZUCBSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-chlorophenyl)methyl]-3-[[2-(2-thienyl)acetyl]amino]thiourea
  • 1-[(4-chlorophenyl)methyl]-3-[[1-oxo-2-(2-thienyl)ethyl]amino]thiourea
  • 1-(4-chlorobenzyl)-3-[[2-(2-thienyl)acetyl]amino]thiourea
  • 1-[(4-chlorophenyl)methyl]-3-(2-thiophen-2-ylethanoylamino)thiourea
  • IVK/1640508
  • N-(4-chlorobenzyl)-2-(2-thienylacetyl)hydrazinecarbothioamide
  • SMR000199827
  • MLS000581213
  • ZINC00609473

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 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Leishmania braziliensis cytochrome p450-like 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
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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Leishmania donovani 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
Trypanosoma congolense cytochrome P450, putative 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
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 cytochrome P450 556 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
Candida albicans cytochrome P450 56 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
Brugia malayi Cytochrome P450 family 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
Trypanosoma cruzi cytochrome P450, putative 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
Loa Loa (eye worm) CYP4Cod1 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 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cytochrome P450 family protein 0.0017 0.1751 0.1751
Echinococcus multilocularis 0.0017 0.1751 1
Loa Loa (eye worm) cytochrome P450 family protein 0.004 1 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0.1751 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.1751 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0.1751 0.5
Leishmania major cytochrome p450-like protein 0.0028 0.5539 1
Mycobacterium leprae putative cytochrome p450 0.0017 0.1751 0.5
Brugia malayi cytochrome P450 0.0017 0.1751 0.1751
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0.1751 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.5539 0.5539
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0.1751 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0.1751 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.5539 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Loa Loa (eye worm) cytochrome P450 0.0017 0.1751 0.1751
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0.1751 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.5539 0.5539
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0.1751 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.5539 0.5539
Toxoplasma gondii cytochrome p450 superfamily protein 0.0017 0.1751 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.1751 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0.1751 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.5539 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0.1751 0.5
Schistosoma mansoni cytochrome P450 0.0017 0.1751 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0.1751 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.1751 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0.1751 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0.1751 0.5
Loa Loa (eye worm) CYP4Cod1 0.0028 0.5539 0.5539
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0.1751 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0.1751 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0.1751 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0.1751 0.5
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0.1751 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0.1751 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0.1751 0.5
Trypanosoma brucei cytochrome P450, putative 0.0028 0.5539 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.5539 0.5539
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0.1751 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.5539 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 1.584893192 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) = 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) = 8.912509381 uM 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) = 12.58925412 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) = 25.11886432 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
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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