Detailed information for compound 255528

Basic information

Technical information
  • TDR Targets ID: 255528
  • Name: 1-(2-chloroethyl)-3-(4-iodophenyl)urea
  • MW: 324.546 | Formula: C9H10ClIN2O
  • H donors: 2 H acceptors: 1 LogP: 2.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCNC(=O)Nc1ccc(cc1)I
  • InChi: 1S/C9H10ClIN2O/c10-5-6-12-9(14)13-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H2,12,13,14)
  • InChiKey: XBAXWLOJAOWLNT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-chloroethyl)-1-(4-iodophenyl)urea

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0129 0.2522 0.3138
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0355 0.7933 0.751
Loa Loa (eye worm) hypothetical protein 0.0057 0.082 0.0568
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0138 0.2755 0.3433
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0355 0.7933 1
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0161 0.3299 0.4122
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0317 0.0341
Loa Loa (eye worm) hypothetical protein 0.0122 0.2373 0.2163
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0129 0.2522 0.1075
Leishmania major DNA polymerase zeta catalytic subunit, putative 0.0057 0.082 0.0661
Loa Loa (eye worm) hypothetical protein 0.0442 1 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0071 0.1158 0.1408
Loa Loa (eye worm) hypothetical protein 0.0071 0.1158 0.0915
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0284 0.6231 0.7842
Brugia malayi DNA polymerase alpha catalytic subunit 0.0161 0.3299 0.3266
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0129 0.2522 0.3138
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0129 0.2522 0.2896
Onchocerca volvulus DNA polymerase homolog 0.0129 0.2522 0.0991
Toxoplasma gondii DNA polymerase family B protein 0.0129 0.2522 0.3138
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.3335 0.4168
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0317 0.0341
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0317 0.0341
Schistosoma mansoni hypothetical protein 0.0169 0.349 0.4399
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0173 0.3573 0.447
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0317 0.0341
Trypanosoma brucei glucosidase, putative 0.0036 0.0317 0.0341
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0071 0.1158 0.0475
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.3335 0.3151
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0317 0.0341
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0129 0.2522 0.318
Entamoeba histolytica DNA polymerase zeta catalytic subunit, putative 0.0057 0.082 0.098
Echinococcus multilocularis Protein lozenge 0.0055 0.0779 0.0927
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0643 0.0386
Toxoplasma gondii DNA polymerase 0.0355 0.7933 1
Schistosoma mansoni hypothetical protein 0.0034 0.0268 0.0337
Trypanosoma cruzi DNA polymerase zeta catalytic subunit, putative 0.0057 0.082 0.098
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0317 0.0341
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0317 0.0341
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0317 0.0341
Echinococcus granulosus geminin 0.0169 0.349 0.4365
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0129 0.2522 0.3138
Schistosoma mansoni alpha glucosidase 0.0036 0.0317 0.04
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0355 0.7933 1
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0129 0.2522 0.3138
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0355 0.7933 0.7877
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.3335 0.4168
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0195 0.4116 0.2911
Loa Loa (eye worm) runx1 0.0055 0.0779 0.0525
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0317 0.0341
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0129 0.2522 0.3138
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0317 0.0341
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0317 0.0341
Schistosoma mansoni hypothetical protein 0.0169 0.349 0.4399
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0355 0.7933 1
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0129 0.2522 0.0991
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0268 0.0221
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0129 0.2522 0.3138
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0317 0.0341
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0138 0.2755 0.3433
Plasmodium vivax DNA polymerase alpha, putative 0.0161 0.3299 0.1434
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0138 0.2755 0.3433
Loa Loa (eye worm) hypothetical protein 0.0195 0.4116 0.3954
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0138 0.2755 0.3201
Onchocerca volvulus Huntingtin homolog 0.0122 0.2373 0.0811
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0057 0.082 0.0568
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0355 0.7933 1
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0067 0.1053 0.1275
Schistosoma mansoni lozenge 0.0055 0.0779 0.0982
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0643 0.0598
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.3335 0.4168
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0355 0.7933 1
Toxoplasma gondii DNA polymerase family B protein 0.0057 0.082 0.098
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0129 0.2522 0.3138
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0173 0.3573 0.447
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0317 0.0341
Brugia malayi DNA polymerase delta catalytic subunit 0.0355 0.7933 0.7923
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0355 0.7933 1
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0355 0.7933 1
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0129 0.2522 0.2487
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.3335 0.3303
Echinococcus multilocularis geminin 0.0169 0.349 0.4365
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0129 0.2522 0.318
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0317 0.0051
Schistosoma mansoni alpha-glucosidase 0.014 0.2795 0.3523
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0317 0.0341
Onchocerca volvulus Huntingtin homolog 0.0122 0.2373 0.0811
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0355 0.7933 1
Brugia malayi hypothetical protein 0.0122 0.2373 0.2336
Loa Loa (eye worm) hypothetical protein 0.0442 1 1
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0071 0.1158 0.0915
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0643 0.0598
Brugia malayi DNA polymerase family B containing protein 0.0129 0.2522 0.2487
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0317 0.0271
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0067 0.1053 0.0327
Loa Loa (eye worm) hypothetical protein 0.0057 0.082 0.0568
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0129 0.2522 0.3138
Schistosoma mansoni alpha-glucosidase 0.014 0.2795 0.3523
Trichomonas vaginalis DNA polymerase II, putative 0.0138 0.2755 0.3433
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0355 0.7933 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.2373 0.2163
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0355 0.7933 1
Onchocerca volvulus 0.0442 1 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0173 0.3573 0.4503
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.082 0.098
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0129 0.2522 0.3138
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0317 0.0341
Loa Loa (eye worm) hypothetical protein 0.0071 0.1158 0.0915
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0129 0.2522 0.3138
Loa Loa (eye worm) hypothetical protein 0.005 0.0643 0.0386
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0025 0.0048 0.006
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0355 0.7933 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0317 0.0341

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Effect on thoredoxin-1 nuclear translocation in human M21 cells at 25 uM by immunocytochemistry analysis ChEMBL. 18502639
Activity (functional) = 25 % Cell cycle arrest in human MCF7 cells assessed as increase in G0/G1 phase accumulation at 25 uM after 16 hrs by FACS analysis ChEMBL. 18502639
Activity (functional) = 25 % Cell cycle arrest in human MCF7 cells assessed as increase in G0/G1 phase accumulation at 25 uM after 16 hrs by FACS analysis ChEMBL. 18502639
Activity (functional) = 25 % Cell cycle arrest in human MCF7 cells assessed as accumulation at G0/G1 phase at 2 times GI50 after 24 hrs by flow cytometry ChEMBL. 18617414
Activity (functional) = 25 % Cell cycle arrest in human MCF7 cells assessed as MG0/G1 phase accumulation at 2 times GI50 after 24 hrs by flow cytometry ChEMBL. 18579387
Activity (functional) = 33 % Cell cycle arrest in human MCF7 cells assessed as increase in S phase accumulation at 25 uM after 16 hrs by FACS analysis ChEMBL. 18502639
Activity (functional) = 33 % Cell cycle arrest in human MCF7 cells assessed as increase in S phase accumulation at 25 uM after 16 hrs by FACS analysis ChEMBL. 18502639
Activity (functional) = 33 % Cell cycle arrest in human MCF7 cells assessed as accumulation at S phase at 2 times GI50 after 24 hrs by flow cytometry ChEMBL. 18617414
Activity (functional) = 33 % Cell cycle arrest in human MCF7 cells assessed as S phase accumulation at 2 times GI50 after 24 hrs by flow cytometry ChEMBL. 18579387
Activity (functional) = 42 % Cell cycle arrest in human MCF7 cells assessed as increase in G2/M phase accumulation at 25 uM after 16 hrs by FACS analysis ChEMBL. 18502639
Activity (functional) = 42 % Cell cycle arrest in human MCF7 cells assessed as increase in G2/M phase accumulation at 25 uM after 16 hrs by FACS analysis ChEMBL. 18502639
Activity (functional) = 42 % Cell cycle arrest in human MCF7 cells assessed as accumulation at G2/M phase at 2 times GI50 after 24 hrs by flow cytometry ChEMBL. 18617414
Activity (functional) = 42 % Cell cycle arrest in human MCF7 cells assessed as G2/M phase accumulation at 2 times GI50 after 24 hrs by flow cytometry ChEMBL. 18579387
Activity (functional) = 44 % Beta tubulin alkylation activity of the compound was determined in MDA-MB-231 cells ChEMBL. 11262080
Activity (functional) = 44 % Beta tubulin alkylation activity of the compound was determined in MDA-MB-231 cells ChEMBL. 11262080
Activity (functional) = 98 % Glutathione reductase activity was measured after incubation with a conc. of 500 microM ChEMBL. 11262080
Activity (functional) = 98 % Glutathione reductase activity was measured after incubation with a conc. of 500 microM ChEMBL. 11262080
Activity (binding) = 100 % Glutathione activity was measured after incubation with a conc. of 500 microM ChEMBL. 11262080
Activity (binding) = 3.1 A570 min-1 Alkylating activity of the compound was determined by using 4-(4-nitrobenzyl)-pyridine (NBP) colorimetric assay ChEMBL. 11262080
DNA damage (functional) = 2.66 10e7 exchanged dCps (ng of DNA) DNA damages caused in MDA-MB-231 cells after 2 hr compound exposure to 400 microM concentration ChEMBL. 11262080
DNA damage (functional) = 2.66 10e7 exchanged dCps (ng of DNA) DNA damages caused in MDA-MB-231 cells after 2 hr compound exposure to 400 microM concentration ChEMBL. 11262080
GI50 (functional) = 1.9 uM Growth inhibition of human HT29 cells after 48 hrs ChEMBL. 17498960
GI50 (functional) = 1.9 uM Antiproliferative activity against human HT29 cells ChEMBL. 18502639
GI50 (functional) = 1.9 uM Growth inhibition of human HT29 cells after 48 hrs ChEMBL. 17498960
GI50 (functional) = 1.9 uM Antiproliferative activity against human HT29 cells ChEMBL. 18502639
GI50 (functional) = 1.9 uM Antiproliferative activity against human HT29 cells after 48 hrs by sulforhodamine B method ChEMBL. 18617414
GI50 (functional) = 1.9 uM Growth inhibition of human HT29 cells after 48 hrs by sulforhodamine B assay ChEMBL. 18579387
GI50 (functional) = 3.9 uM Growth inhibition of human M21 cells after 48 hrs ChEMBL. 17498960
GI50 (functional) = 3.9 uM Antiproliferative activity against human HT29 cells ChEMBL. 18023585
GI50 (functional) = 3.9 uM Antiproliferative activity against human M21 cells ChEMBL. 18502639
GI50 (functional) = 3.9 uM Growth inhibition of human M21 cells after 48 hrs ChEMBL. 17498960
GI50 (functional) = 3.9 uM Antiproliferative activity against human HT29 cells ChEMBL. 18023585
GI50 (functional) = 3.9 uM Antiproliferative activity against human M21 cells ChEMBL. 18502639
GI50 (functional) = 3.9 uM Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamine B method ChEMBL. 18617414
GI50 (functional) = 3.9 uM Growth inhibition of human M21 cells after 48 hrs by sulforhodamine B assay ChEMBL. 18579387
GI50 (functional) = 6 uM Growth inhibition of human MCF7 cells after 48 hrs ChEMBL. 17498960
GI50 (functional) = 6 uM Antiproliferative activity against human MCF7 cells ChEMBL. 18502639
GI50 (functional) = 6 uM Growth inhibition of human MCF7 cells after 48 hrs ChEMBL. 17498960
GI50 (functional) = 6 uM Antiproliferative activity against human MCF7 cells ChEMBL. 18502639
GI50 (functional) = 6 uM Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodamine B method ChEMBL. 18617414
GI50 (functional) = 6 uM Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay ChEMBL. 18579387
IC50 (functional) = 2.1 uM Dose required to inhibit cell growth was determined against K562 cell line of chronic myelogenous leukemia ChEMBL. 11262080
IC50 (functional) = 2.1 uM Dose required to inhibit cell growth was determined against K562 cell line of chronic myelogenous leukemia ChEMBL. 11262080
IC50 (functional) = 3.6 uM In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1210 cell line ChEMBL. 14584955
IC50 (functional) = 3.6 uM In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1210 cell line ChEMBL. 14584955
IC50 (functional) = 3.8 uM Dose required to inhibit cell growth was determined against L1210 cell line of murine lymphocytotic leukemia ChEMBL. 11262080
IC50 (functional) = 3.8 uM Dose required to inhibit cell growth was determined against L1210 cell line of murine lymphocytotic leukemia ChEMBL. 11262080
IC50 (functional) = 3.9 uM Dose required to inhibit cell growth was determined against HT-29 cell line of human adenocarcinoma ChEMBL. 11262080
IC50 (functional) = 3.9 uM Dose required to inhibit cell growth was determined against HT-29 cell line of human adenocarcinoma ChEMBL. 11262080
IC50 (functional) = 4.8 uM Dose required to inhibit cell growth was determined against CHO cell line ChEMBL. 11262080
IC50 (functional) = 5.4 uM Dose to inhibit cell growth determined against LoVo cell line of human adenocarcinoma ChEMBL. 11262080
IC50 (functional) = 5.4 uM Dose required to inhibit cell growth was determined against P388D1 cell line of murine lymphocytotic leukemia ChEMBL. 11262080
IC50 (functional) = 5.4 uM Dose to inhibit cell growth determined against LoVo cell line of human adenocarcinoma ChEMBL. 11262080
IC50 (functional) = 5.4 uM Dose required to inhibit cell growth was determined against P388D1 cell line of murine lymphocytotic leukemia ChEMBL. 11262080
IC50 (functional) = 5.7 uM Dose required to inhibit cell growth was determined against MDA-MB231 cell line of human non-hormone dependent breast carcinoma ChEMBL. 11262080
IC50 (functional) = 5.7 uM Dose required to inhibit cell growth was determined against MDA-MB231 cell line of human non-hormone dependent breast carcinoma ChEMBL. 11262080
IC50 (functional) = 6 uM In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29 cell line ChEMBL. 14584955
IC50 (functional) = 6 uM In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29 cell line ChEMBL. 14584955
IC50 (functional) = 6.1 uM Cytotoxic activity of the compound on paclitaxel-resistant CHO-TAX 5-6 cell line expressing mutated tubulin ChEMBL. 14584955
IC50 (functional) = 6.2 uM In vitro cytotoxic activity required to inhibit human chronic myelogenous leukemia K-562 cell line ChEMBL. 14584955
IC50 (functional) = 6.2 uM In vitro cytotoxic activity required to inhibit human chronic myelogenous leukemia K-562 cell line ChEMBL. 14584955
IC50 (functional) = 12 uM In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell line ChEMBL. 14584955
IC50 (functional) = 12 uM In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell line ChEMBL. 14584955
IC50 (functional) = 15 uM Cytotoxic activity of the compound on wild type CHO-10001 cell line expressing mutated tubulin ChEMBL. 14584955
IC50 (functional) = 16 uM In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line ChEMBL. 14584955
IC50 (functional) = 16 uM In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line ChEMBL. 14584955
IC50 (functional) = 23 uM In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast adenocarcinoma MCF-7 cell line ChEMBL. 14584955
IC50 (functional) = 23 uM Cytotoxic activity of the compound on colchicine-resistant CHO-VV 3-2 cell line expressing mutated tubulin ChEMBL. 14584955
IC50 (functional) = 23 uM In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast adenocarcinoma MCF-7 cell line ChEMBL. 14584955

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11262080
Mus musculus ChEMBL23 11262080

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

5 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.