TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 578.105 | Formula: C30H36ClN7O3
H donors: 3 H acceptors: 3 LogP: 3.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1c1nc2c([nH]1)ncc(c2N[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)N)C2)Cl)N1CCC(CC1)N1CCOCC1
InChi: 1S/C30H36ClN7O3/c1-40-23-15-20(37-8-6-19(7-9-37)38-10-12-41-13-11-38)4-5-21(23)29-35-27-26(22(31)16-33-30(27)36-29)34-25-18-3-2-17(14-18)24(25)28(32)39/h2-5,15-19,24-25H,6-14H2,1H3,(H2,32,39)(H2,33,34,35,36)/t17-,18+,24+,25-/m1/s1
InChiKey: ADYZVNMLQOHYDE-BAYWULLTSA-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	insulin receptor	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	No references
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	No references
Homo sapiens	anaplastic lymphoma receptor tyrosine kinase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania infantum	cytochrome p450-like 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 japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	TK/ALK protein kinase	Get druggable targets OG5_132231	All targets in OG5_132231
Schistosoma japonicum	ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative	Get druggable targets OG5_129857	All targets in OG5_129857
Leishmania donovani	cytochrome p450-like protein	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
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
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
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04527 insulin receptor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132231	All targets in OG5_132231
Leishmania major	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132231	All targets in OG5_132231
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	TK/INSR protein kinase	Get druggable targets OG5_129857	All targets in OG5_129857
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129857	All targets in OG5_129857

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0024	0.014	0.0353
Brugia malayi	cytoplasmic intermediate filament protein	0.0028	0.0195	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0302	0.0759
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0434	0.1093
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0434	0.1092
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0074	0.0186
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0074	0.0186
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0074	0.0186
Brugia malayi	Protein kinase domain containing protein	0.0089	0.1081	0.2719
Onchocerca volvulus		0.0034	0.028	0.4314
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0302	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0302	0.0759
Schistosoma mansoni	tyrosine kinase	0.0073	0.0854	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0154	0.0388
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0025	0.0154	0.0081
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0074	0.0186
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0074	0.0186
Schistosoma mansoni	intermediate filament proteins	0.0053	0.0553	0.0482
Echinococcus granulosus	MAM	0.0034	0.028	0.0208
Brugia malayi	Furin-like cysteine rich region family protein	0.0073	0.0854	0.2147
Schistosoma mansoni	tyrosine kinase	0.0159	0.2115	0.2056
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0074	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0024	0.014	0.0353
Echinococcus multilocularis	microtubule associated protein 2	0.0699	1	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0159	0.2115	0.532
Schistosoma mansoni	tyrosine kinase	0.0071	0.0816	0.0748
Echinococcus granulosus	epidermal growth factor receptor	0.0073	0.0854	0.0786
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0074	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0034	0.028	0.0705
Brugia malayi	nuclear hormone receptor	0.002	0.0074	0.0186
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0028	0.0195	0.0491
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0302	0.023
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0302	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0073	0.0854	0.0786
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0074	0.0186
Loa Loa (eye worm)	glutaminase 2	0.0267	0.3687	0.9276
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1044	0.2626
Onchocerca volvulus		0.0035	0.0302	0.4761
Loa Loa (eye worm)	hypothetical protein	0.0034	0.028	0.0705
Brugia malayi	Protein kinase domain containing protein	0.0159	0.2115	0.5319
Schistosoma mansoni	tyrosine kinase	0.0159	0.2115	0.2056
Echinococcus multilocularis	musashi	0.0053	0.0553	0.0482
Echinococcus multilocularis	lamin dm0	0.0053	0.0553	0.0482
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Schistosoma mansoni	thyroid hormone receptor	0.0268	0.37	0.3653
Onchocerca volvulus		0.0035	0.0302	0.4761
Brugia malayi	beta-lactamase family protein	0.0035	0.0302	0.0759
Loa Loa (eye worm)	hypothetical protein	0.025	0.3439	0.8654
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Schistosoma mansoni	hypothetical protein	0.0248	0.3409	0.336
Schistosoma mansoni	tyrosine kinase	0.0071	0.0816	0.0748
Loa Loa (eye worm)	TK/ALK protein kinase	0.0287	0.3974	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0074	0.0186
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0302	0.0759
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0302	0.0819
Onchocerca volvulus		0.0053	0.0553	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0302	0.0759
Schistosoma mansoni	hypothetical protein	0.0034	0.028	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0302	0.0759
Loa Loa (eye worm)	hypothetical protein	0.0034	0.028	0.0705
Loa Loa (eye worm)	glutaminase	0.0267	0.3687	0.9276
Echinococcus granulosus	lamin dm0	0.0053	0.0553	0.0482
Echinococcus granulosus	epidermal growth factor receptor	0.0073	0.0854	0.0786
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0074	0.0186
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.3099	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0073	0.0854	0.0786
Schistosoma mansoni	thyroid hormone receptor	0.0268	0.37	0.3653
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0074	0.0186
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0074	0.0186
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0074	0.0186
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0073	0.0854	0.2148
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0302	0.0819
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0434	0.0363
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0302	0.0759
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0494	0.0423
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0074	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0553	0.139
Schistosoma mansoni	tyrosine kinase	0.0073	0.0854	0.0786
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0074	0.0186
Brugia malayi	ecdysteroid receptor	0.002	0.0074	0.0186
Schistosoma mansoni	glutaminase	0.0267	0.3687	0.364
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0302	0.0759
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0074	0.0186
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0391	0.0265
Schistosoma mansoni	lamin	0.0053	0.0553	0.0482
Leishmania major	hypothetical protein, conserved	0.0035	0.0302	1
Echinococcus granulosus	lamin	0.0053	0.0553	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0348	0.0876
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0302	0.023
Mycobacterium ulcerans	lipase LipD	0.0035	0.0302	0.0819
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0302	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0302	0.5
Echinococcus granulosus	intermediate filament protein	0.0053	0.0553	0.0482
Brugia malayi	Protein kinase domain containing protein	0.0287	0.3976	1
Mycobacterium ulcerans	glutaminase	0.0267	0.3687	1
Schistosoma mansoni	tyrosine kinase	0.0073	0.0854	0.0786
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0302	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0302	0.0819
Schistosoma mansoni	tyrosine kinase	0.0071	0.0816	0.0748
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0074	0.0186
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Loa Loa (eye worm)	intermediate filament protein	0.0053	0.0553	0.139
Brugia malayi	Intermediate filament tail domain containing protein	0.0053	0.0553	0.139
Schistosoma mansoni	hypothetical protein	0.0034	0.028	0.0208
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0302	0.023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0074	0.0186
Brugia malayi	hypothetical protein	0.0034	0.028	0.0705
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0302	0.0759
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Brugia malayi	steroid hormone receptor	0.002	0.0074	0.0186
Echinococcus multilocularis	MAM	0.0034	0.028	0.0208
Brugia malayi	nuclear receptor NHR-88	0.002	0.0074	0.0186
Brugia malayi	beta-lactamase	0.0035	0.0302	0.0759
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0434	0.0363
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0025	0.0154	0.0081
Loa Loa (eye worm)	hypothetical protein	0.002	0.0074	0.0186
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0248	0.3409	0.336
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0302	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0074	0.0186
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0391	0.0265
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0074	0.0186
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0053	0.0553	0.139
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0302	0.0759
Brugia malayi	beta-lactamase family protein	0.0035	0.0302	0.0759
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0248	0.3409	0.336
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0268	0.37	0.3653
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0159	0.2115	0.2056
Onchocerca volvulus		0.0053	0.0553	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0074	0.0186
Brugia malayi	intermediate filament protein	0.0053	0.0553	0.139
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0302	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0699	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0538	0.1355
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0074	0.0186
Trichomonas vaginalis	glutaminase, putative	0.0267	0.3687	1
Onchocerca volvulus		0.0034	0.028	0.4314
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0074	0.0186
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0302	0.0819
Echinococcus multilocularis	insulin receptor	0.0159	0.2115	0.2056
Brugia malayi	glutaminase DH11.1	0.0267	0.3687	0.9273
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0302	0.023
Onchocerca volvulus		0.0035	0.0302	0.4761
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0494	0.0423
Echinococcus multilocularis	epidermal growth factor receptor	0.0073	0.0854	0.0786
Echinococcus granulosus	insulin receptor	0.0159	0.2115	0.2056
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0159	0.2115	0.2056
Echinococcus multilocularis		0.0021	0.0085	0.0011
Schistosoma mansoni	lamin	0.0053	0.0553	0.0482
Echinococcus multilocularis	lamin	0.0053	0.0553	0.0482
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0074	0.0186

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.31 nM	Inhibition of ALK (unknown origin)	ChEMBL.	No reference
IC50 (binding)	= 4 nM	Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells	ChEMBL.	No reference
IC50 (binding)	= 129 nM	Inhibition of insulin receptor kinase (unknown origin)	ChEMBL.	No reference
IC50 (binding)	> 10 uM	Inhibition of human ERG by automated patch-clamp assay	ChEMBL.	No reference
IC50 (ADMET)	= 14.2 uM	Inhibition of CYP3A4 in human pooled liver microsomes using midazolam as substrate by LC/MS/MS analysis	ChEMBL.	No reference
IC50 (ADMET)	> 30 uM	Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substrate by LC/MS/MS analysis	ChEMBL.	No reference
IC50 (ADMET)	> 30 uM	Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate by LC/MS/MS analysis	ChEMBL.	No reference
IC50 (ADMET)	> 30 uM	Inhibition of CYP2C19 in human pooled liver microsomes using S-mephenytoin as substrate by LC/MS/MS analysis	ChEMBL.	No reference
IC50 (ADMET)	> 30 uM	Inhibition of CYP2D6 in human pooled liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis	ChEMBL.	No reference
IC50 (ADMET)	> 30 uM	Inhibition of CYP3A4 in human pooled liver microsomes using testosterone as substrate by LC/MS/MS analysis	ChEMBL.	No reference

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

ChEMBL: CHEMBL3218856

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1853837