Detailed information for compound 78693

Basic information

Technical information
  • TDR Targets ID: 78693
  • Name: 2-(3-chloroanilino)-3,7-dihydropurin-6-one
  • MW: 261.667 | Formula: C11H8ClN5O
  • H donors: 3 H acceptors: 4 LogP: 2.3 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)Nc1nc2ncnc2c([nH]1)O
  • InChi: 1S/C11H8ClN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
  • InChiKey: GZSSIAWYAPMXAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3-chlorophenyl)amino]-3,7-dihydropurin-6-one
  • 123994-67-2
  • 2-(3-Chloroanilino)-9H-purin-6-ol
  • AIDS-148714
  • AIDS148714
  • NSC681686
  • 6H-Purin-6-one, 2-[(3-chlorophenyl)amino]-1,9-dihydro-
  • AIDS-211192
  • AIDS211192
  • NCI60_029179

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human herpesvirus 2 Thymidine kinase Starlite/ChEMBL References
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) Thymidine kinase Starlite/ChEMBL References
Human herpesvirus 1 Thymidine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Deoxynucleoside kinase Get druggable targets OG5_131626 All targets in OG5_131626
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
Onchocerca volvulus 0.0045 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0271 0.262 1
Echinococcus granulosus acetylcholinesterase 0.0265 0.2547 1
Brugia malayi Carboxylesterase family protein 0.0265 0.2547 0.9774
Plasmodium falciparum thioredoxin reductase 0.0107 0.0719 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0244 0.2305 0.8798
Brugia malayi glutathione reductase 0.0107 0.0719 0.2761
Plasmodium falciparum glutathione reductase 0.0107 0.0719 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0265 0.2547 0.9774
Leishmania major trypanothione reductase 0.0107 0.0719 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0127 0.0497
Onchocerca volvulus 0.0045 0 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0085 0.0465 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0085 0.0465 0.1359
Echinococcus multilocularis carboxylesterase 5A 0.0265 0.2547 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.0465 1
Loa Loa (eye worm) carboxylesterase 0.0265 0.2547 0.9774
Loa Loa (eye worm) MH2 domain-containing protein 0.027 0.2606 1
Brugia malayi Probable ClpP-like protease 0.0085 0.0465 0.1786
Brugia malayi Thioredoxin reductase 0.0107 0.0719 0.2761
Loa Loa (eye worm) glutathione reductase 0.0107 0.0719 0.2761
Echinococcus granulosus acetylcholinesterase 0.0265 0.2547 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0244 0.2305 0.8798
Loa Loa (eye worm) hypothetical protein 0.0085 0.0465 0.1786
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0045 0 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0085 0.0465 0.1358
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.0465 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0085 0.0465 0.1827
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0107 0.0719 0.2746
Onchocerca volvulus 0.0045 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0107 0.0719 0.2825
Echinococcus multilocularis acetylcholinesterase 0.0265 0.2547 1
Brugia malayi MH2 domain containing protein 0.027 0.2606 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0271 0.262 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0271 0.262 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.0127 0.0483
Toxoplasma gondii thioredoxin reductase 0.0107 0.0719 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0085 0.0465 0.1827
Echinococcus multilocularis acetylcholinesterase 0.0265 0.2547 1
Echinococcus granulosus carboxylesterase 5A 0.0265 0.2547 1
Onchocerca volvulus 0.0045 0 0.5
Plasmodium vivax glutathione reductase, putative 0.0107 0.0719 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.0465 1
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0127 0.0497
Brugia malayi Carboxylesterase family protein 0.0265 0.2547 0.9774
Loa Loa (eye worm) hypothetical protein 0.0265 0.2547 0.9774
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.0127 0.0483
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.0465 0.5
Trypanosoma brucei trypanothione reductase 0.0107 0.0719 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0265 0.2547 0.743
Trypanosoma cruzi trypanothione reductase, putative 0.0107 0.0719 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0107 0.0719 0.2825
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0244 0.2305 0.8798
Loa Loa (eye worm) hypothetical protein 0.0265 0.2547 0.9774
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0271 0.262 1
Onchocerca volvulus 0.0045 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0244 0.2305 0.8798
Loa Loa (eye worm) thioredoxin reductase 0.0107 0.0719 0.2761
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0244 0.2305 0.8798
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0085 0.0465 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0107 0.0719 1
Loa Loa (eye worm) transcription factor SMAD2 0.027 0.2606 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0244 0.2305 0.8737
Mycobacterium tuberculosis Probable dehydrogenase 0.0244 0.2305 0.8798
Trichomonas vaginalis spcc417.12 protein, putative 0.0045 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.127 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.098 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.082 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.081 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 5.82 Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells ChEMBL. 1323680
IC50 (binding) = 6.46 Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells ChEMBL. 1323680
IC50 (functional) = 0.35 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2 ChEMBL. 2153203
IC50 (functional) = 0.35 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2 ChEMBL. 2153203
IC50 (functional) = 1.3 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1 ChEMBL. 2153203
IC50 (functional) = 1.3 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1 ChEMBL. 2153203
Inhibition (binding) = 60 % Inhibition against DNA-Dependent ATPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells ChEMBL. 7752206
Inhibition (binding) = 60 % Inhibition against DNA-Dependent ATPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells ChEMBL. 7752206
Log (binding) = 5.82 1/IC50 Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells ChEMBL. 1323680
Log (binding) = 6.46 1/IC50 Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells ChEMBL. 1323680

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

3 literature references were collected for this gene.

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