Detailed information for compound 604187
Basic information
Technical information
- TDR Targets ID: 604187
- Name: 3-[(4-chlorophenyl)methyl]-N-[2-(4-methylpipe ridin-1-yl)ethyl]-4-oxo-2-sulfanylidene-1H-qu inazoline-7-carboxamide
- MW: 471.015 | Formula: C24H27ClN4O2S
-
H donors: 2
H acceptors: 2
LogP: 3.95
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CC1CCN(CC1)CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(c2=O)Cc1ccc(cc1)Cl
- InChi: 1S/C24H27ClN4O2S/c1-16-8-11-28(12-9-16)13-10-26-22(30)18-4-7-20-21(14-18)27-24(32)29(23(20)31)15-17-2-5-19(25)6-3-17/h2-7,14,16H,8-13,15H2,1H3,(H,26,30)(H,27,32)
- InChiKey: GAJBZQZTCFFEFE-UHFFFAOYSA-N
Network
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Synonyms
- 3-[(4-chlorophenyl)methyl]-N-[2-(4-methyl-1-piperidyl)ethyl]-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide
- 3-[(4-chlorophenyl)methyl]-N-[2-(4-methyl-1-piperidinyl)ethyl]-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide
- 3-(4-chlorobenzyl)-4-keto-N-[2-(4-methyl-1-piperidyl)ethyl]-2-thioxo-1H-quinazoline-7-carboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.736 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.2938 | 0.3172 |
| Loa Loa (eye worm) | bromodomain containing protein | 0.0021 | 0.0106 | 0.0114 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.566 | 0.4979 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.0025 | 0.0618 | 0.0667 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.566 | 0.4979 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3258 | 0.4427 |
| Schistosoma mansoni | zinc finger protein | 0.0024 | 0.0435 | 0.0546 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.2938 | 0.3683 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0947 | 0.1188 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.4087 | 0.4413 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.2938 | 0.183 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.0947 | 0.1287 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3258 | 0.4427 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4417 | 0.4769 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.566 | 0.6111 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0618 | 0.0774 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9262 | 1 |
| Echinococcus multilocularis | zinc finger protein | 0.0024 | 0.0435 | 0.0592 |
| Echinococcus granulosus | zinc finger protein | 0.0024 | 0.0435 | 0.0592 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.736 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.566 | 0.6111 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7978 | 1 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3667 | 0.2673 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.0947 | 0.1287 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3679 | 0.3972 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] | ChEMBL. | No reference |
| Inhibition (functional) | = 1.28 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 1.91 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 2.93 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 4 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 6 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 75 % | GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 100 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition frequency index (IFI) (functional) | = 8.09 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 4 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 6 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 75 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 101 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Potency (functional) | 3.6964 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) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 32.6294 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 70.7946 um | PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| XC50 (functional) | = 6.15 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.70361 uM | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. | ChEMBL. | 20485427 |
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.
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
- ChEMBL: CHEMBL587475
- Search by GSK
- Search by Saint Jude
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.