Detailed information for compound 606999

Basic information

Technical information
  • TDR Targets ID: 606999
  • Name: 2-(4-methylquinazolin-2-yl)guanidine
  • MW: 201.228 | Formula: C10H11N5
  • H donors: 2 H acceptors: 2 LogP: 0.97 Rotable bonds: 2 Rule of 5 violations (Lipinski): 1
  • InChi: 1S/C10H11N5/c1-6-7-4-2-3-5-8(7)14-10(13-6)15-9(11)12/h2-5H,1H3,(H4,11,12,13,14,15)
  • InChiKey: ONQKSKDLYYDFLL-UHFFFAOYSA-N  

Network

Synonyms

  • 2-(4-methyl-2-quinazolinyl)guanidine
  • 716-11-0
  • ST002653
  • TimTec1_000349
  • ZINC04331635
  • N-(4-methylquinazolin-2-yl)guanidine
  • TOS-BB-1275
  • MLS000710636
  • SMR000280403
  • BAS 00126888
  • N-(4-Methyl-quinazolin-2-yl)-guanidine
  • NSC403387

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL References
Homo sapiens RAD52 homolog (S. cerevisiae) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 13.69 uM PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL.
CC50 (functional) = 66.41 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box.
CC50 = 66.41 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.858 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box.
EC50 (functional) = 0.858 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.887 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box.
EC50 (functional) = 0.887 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (functional) = 38 uM Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes ChEMBL. 19364854
IC50 (functional) = 42 uM Antiplasmodial activity against Plasmodium falciparum 3D7 erythrocytic stage ChEMBL. 19364854
IC50 (functional) > 64 uM Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ChEMBL. 19364854
IC50 (binding) > 100 uM Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis ChEMBL. 19364854
IFI promiscuity index = 0.00585 IFI promiscuity index Novartis-GNF Malaria Box.
Potency (functional) 1.8526 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. 0
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. 0
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL.
Potency (functional) 16.3601 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL.
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL.
Potency (functional) 47.7548 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL.
Potency (functional) 56.2341 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL.
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL.

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23 18579783

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

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TDR Targets Development Release v6, Revision: 1335 (10.Aug.2018)
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