TDR Targets

Basic information

Technical information

TDR Targets ID: 410750
Name: 2,4-bis[(tert-butylamino)methyl]-5-[(7-chloro quinolin-4-yl)amino]-3-[4-(trifluoromethyl)ph enyl]phenol
MW: 585.103 | Formula: C32H36ClF3N4O
H donors: 4 H acceptors: 2 LogP: 8.32 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc2c(c1)nccc2Nc1cc(O)c(c(c1CNC(C)(C)C)c1ccc(cc1)C(F)(F)F)CNC(C)(C)C
InChi: 1S/C32H36ClF3N4O/c1-30(2,3)38-17-23-27(40-25-13-14-37-26-15-21(33)11-12-22(25)26)16-28(41)24(18-39-31(4,5)6)29(23)19-7-9-20(10-8-19)32(34,35)36/h7-16,38-39,41H,17-18H2,1-6H3,(H,37,40)
InChiKey: XEFQAYVEJPBWOO-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2,4-bis[(tert-butylamino)methyl]-5-[(7-chloro-4-quinolyl)amino]-3-[4-(trifluoromethyl)phenyl]phenol

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Echinococcus multilocularis	cathepsin b	0.0109943	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Trypanosoma cruzi	cysteine peptidase, putative	0.0047635	0.253381	0.253381
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Trypanosoma cruzi	cysteine peptidase, putative	0.0047635	0.253381	0.253381
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0109943	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Onchocerca volvulus	Cathepsin L homolog	0.0047635	0.253381	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.00523117	0.309421	0.309421
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00332176	0.0806214	0.260556
Brugia malayi	Cathepsin L-like precursor	0.0047635	0.253381	0.253381
Echinococcus granulosus	cathepsin l1	0.0047635	0.253381	0.253381
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0109943	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Plasmodium vivax	vivapain-2	0.0047635	0.253381	1
Echinococcus granulosus	cathepsin b	0.0109943	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.00523117	0.309421	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Loa Loa (eye worm)	cathepsin B	0.00523117	0.309421	0.248863
Brugia malayi	Cathepsin L-like precursor	0.0047635	0.253381	0.253381
Toxoplasma gondii	cathepsin B	0.00523117	0.309421	1
Onchocerca volvulus	Cathepsin L homolog	0.0047635	0.253381	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0047635	0.253381	0.18791
Echinococcus multilocularis	cathepsin L cysteine protease	0.0047635	0.253381	0.253381
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Brugia malayi	Cathepsin L-like precursor	0.0047635	0.253381	0.253381
Entamoeba histolytica	cysteine proteinase, putative	0.00332176	0.0806214	0.318182
Brugia malayi	Cathepsin L-like precursor	0.0047635	0.253381	0.253381
Onchocerca volvulus		0.0047635	0.253381	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0047635	0.253381	1
Loa Loa (eye worm)	fibroinase	0.0047635	0.253381	0.18791
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Echinococcus multilocularis	cathepsin b	0.0109943	1	1
Echinococcus granulosus	cathepsin b	0.0109943	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0047635	0.253381	1
Onchocerca volvulus		0.0047635	0.253381	1
Echinococcus granulosus	cathepsin l1	0.00332176	0.0806214	0.0806214
Onchocerca volvulus		0.0047635	0.253381	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.00523117	0.309421	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.00523117	0.309421	0.309421
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Brugia malayi	Cathepsin L-like precursor	0.0047635	0.253381	0.253381
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0047635	0.253381	0.253381
Onchocerca volvulus		0.0047635	0.253381	1
Brugia malayi	Cathepsin L-like precursor	0.00332176	0.0806214	0.0806214
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Entamoeba histolytica	cysteine protease, putative	0.0047635	0.253381	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0047635	0.253381	1
Loa Loa (eye worm)	ctsf protein	0.0047635	0.253381	0.18791
Echinococcus multilocularis	cathepsin L cysteine protease	0.0047635	0.253381	0.253381
Giardia lamblia	Cathepsin B precursor	0.00523117	0.309421	0.5
Giardia lamblia	Cathepsin B precursor	0.00523117	0.309421	0.5
Brugia malayi	cathepsin L-like precursor	0.00332176	0.0806214	0.0806214
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0047635	0.253381	0.253381
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0109943	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.00332176	0.0806214	0.0806214
Onchocerca volvulus		0.0047635	0.253381	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0047635	0.253381	0.253381
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0047635	0.253381	0.253381
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0047635	0.253381	0.18791
Trypanosoma cruzi	cruzipain precursor, putative	0.0047635	0.253381	0.253381
Entamoeba histolytica	cysteine proteinase, putative	0.0047635	0.253381	1
Brugia malayi	Cathepsin L-like precursor	0.00332176	0.0806214	0.0806214
Giardia lamblia	Cathepsin B precursor	0.00523117	0.309421	0.5
Onchocerca volvulus		0.0047635	0.253381	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.00523117	0.309421	1
Entamoeba histolytica	cysteine proteinase, putative	0.0047635	0.253381	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Brugia malayi	Cathepsin L-like cysteine proteinase	0.00332176	0.0806214	0.0806214
Loa Loa (eye worm)	hypothetical protein	0.0047635	0.253381	0.18791
Onchocerca volvulus		0.0047635	0.253381	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0047635	0.253381	0.818889
Schistosoma mansoni	cathepsin F (C01 family)	0.0047635	0.253381	0.253381
Trypanosoma cruzi	cysteine peptidase, putative	0.0047635	0.253381	0.253381
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Brugia malayi	Papain family cysteine protease containing protein	0.0047635	0.253381	0.253381
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Loa Loa (eye worm)	cysteine protease	0.0047635	0.253381	0.18791
Brugia malayi	cathepsin B-like cysteine proteinase	0.0109943	1	1
Echinococcus multilocularis	cysteine protease	0.0047635	0.253381	0.253381
Schistosoma mansoni	cathepsin F (C01 family)	0.00332176	0.0806214	0.0806214
Brugia malayi	Cathepsin L-like precursor	0.0047635	0.253381	0.253381
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Echinococcus multilocularis	cysteine protease	0.0047635	0.253381	0.253381
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0109943	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00332176	0.0806214	0.260556
Plasmodium vivax	vivapain-2	0.0047635	0.253381	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047635	0.253381	0.818889
Onchocerca volvulus	Cathepsin F homolog	0.0047635	0.253381	1
Loa Loa (eye worm)	hypothetical protein	0.0109943	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0047635	0.253381	0.253381
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0109943	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0047635	0.253381	0.818889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047635	0.253381	0.818889
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047635	0.253381	0.818889
Schistosoma mansoni	cathepsin F (C01 family)	0.0047635	0.253381	0.253381

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	0	Toxicity against murine J774 macrophage cells	ChEMBL.	17266295
IC50 (functional)	= 1.8 ng/ml	Antimalarial activity against Chloroquine sensitive Plasmodium falciparum D6	ChEMBL.	17266295
IC50 (functional)	= 1.8 ng/ml	Antimalarial activity against Chloroquine sensitive Plasmodium falciparum D6	ChEMBL.	17266295
IC50 (functional)	= 3 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum TM91C235	ChEMBL.	17266295
IC50 (functional)	= 3 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum TM91C235	ChEMBL.	17266295
IC50 (functional)	= 3.6 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum W2	ChEMBL.	17266295
IC50 (functional)	= 3.6 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum W2	ChEMBL.	17266295

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	17266295

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

ChEMBL: CHEMBL220214
PubChem: 16109640

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.

Detailed information for compound 410750