TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.356 | Formula: C23H22BrN5O3
H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1CN1CCOCC1)/C=N/n1cnc2c(c1O)nc1c2cc(cc1)Br
InChi: 1S/C23H22BrN5O3/c1-31-20-5-2-15(10-16(20)13-28-6-8-32-9-7-28)12-26-29-14-25-21-18-11-17(24)3-4-19(18)27-22(21)23(29)30/h2-5,10-12,14,30H,6-9,13H2,1H3/b26-12+
InChiKey: OUTQVWPKCYYSKO-RPPGKUMJSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0017	0.1238	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0017	0.1238	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.849	1
Loa Loa (eye worm)	cytochrome P450	0.0017	0.1238	0.1238
Brugia malayi	Cytochrome P450 family protein	0.0028	0.325	0.3035
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0017	0.1238	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0309	0.0309
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.849	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0028	0.325	0.325
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.849	1
Mycobacterium leprae	putative cytochrome p450	0.0017	0.1238	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0309	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0309	0.0309
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0017	0.1238	0.5
Leishmania major	cytochrome p450-like protein	0.0028	0.325	1
Trypanosoma cruzi	cytochrome P450, putative	0.0028	0.325	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0017	0.1238	0.5
Brugia malayi	Cytochrome P450 family protein	0.0017	0.1238	0.0959
Brugia malayi	Cytochrome P450 family protein	0.0028	0.325	0.3035
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0017	0.1238	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0028	0.325	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.849	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0017	0.1238	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0017	0.1238	0.1136
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0017	0.1238	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0309	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0309	0.0309
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0017	0.1238	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0017	0.1238	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0017	0.1238	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0017	0.1238	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0028	0.325	1
Trypanosoma brucei	cytochrome P450, putative	0.0028	0.325	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0017	0.1238	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0309	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.849	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.849	0.849
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0309	0.0309
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0017	0.1238	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Echinococcus multilocularis		0.0017	0.1238	0.1136
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0309	0.0309
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0017	0.1238	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.849	0.8442
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0017	0.1238	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.849	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0017	0.1238	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.849	1
Schistosoma mansoni	cytochrome P450	0.0017	0.1238	0.1136
Brugia malayi	cytochrome P450	0.0017	0.1238	0.0959
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0309	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0309	0.0309
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0017	0.1238	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.1238	0.1136
Loa Loa (eye worm)	cytochrome P450 family protein	0.0028	0.325	0.325
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0309	0.0309
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0017	0.1238	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0017	0.1238	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0017	0.1238	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0063	1	1
Onchocerca volvulus		0.0012	0.0309	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0028	0.325	0.325
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0017	0.1238	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0309	0.0309

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 3.548133892 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 3.548133892 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 5.011872336 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 12.58925412 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
IC50 (functional)	64 uM	PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]	ChEMBL.	No reference
Potency (functional)	0.1312 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference

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.

External resources for this compound

ChEMBL: CHEMBL3213672

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1890102