TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 506.598 | Formula: C30H30N6O2
H donors: 2 H acceptors: 3 LogP: 3.61 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)[nH]nc3/C=C/c1ccc(nc1)N1CCN(CC1)C)C(=O)N2
InChi: 1S/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/m0/s1
InChiKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-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 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	fms-related tyrosine kinase 3	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	References
Homo sapiens	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	References
Homo sapiens	polo-like kinase 4	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	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
Echinococcus multilocularis	Serine:threonine protein kinase PLK4	Get druggable targets OG5_134726	All targets in OG5_134726
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Schistosoma mansoni	kinase	Get druggable targets OG5_134726	All targets in OG5_134726
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
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
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	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
Candida albicans	cytochrome P450 556	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
Leishmania infantum	cytochrome p450-like 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
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	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
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	cytochrome P450 family protein	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
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Serine/threonine-protein kinase PLK4, putative	Get druggable targets OG5_134726	All targets in OG5_134726
Schistosoma japonicum	Serine/threonine-protein kinase PLK4, putative	Get druggable targets OG5_134726	All targets in OG5_134726
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Leishmania mexicana	cytochrome p450-like protein	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
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Brugia malayi	Cytochrome P450 family protein	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
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	Serine:threonine protein kinase PLK4	Get druggable targets OG5_134726	All targets in OG5_134726

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 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	polo-like protein kinase, putative	0.0058	0.2514	1
Trichomonas vaginalis	CAMK family protein kinase	0.0058	0.2514	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0021	0.0625	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0032	0.1171	0.111
Brugia malayi	Immunoglobulin I-set domain containing protein	0.003	0.1069	0.0473
Leishmania major	cytochrome p450-like protein	0.0032	0.1171	0.289
Brugia malayi	Cytochrome P450 family protein	0.0032	0.1171	0.0582
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0021	0.0625	0.5
Trypanosoma brucei	polo-like protein kinase	0.0058	0.2514	1
Trichomonas vaginalis	CAMK family protein kinase	0.0058	0.2514	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0021	0.0625	0.5
Mycobacterium leprae	putative cytochrome p450	0.0021	0.0625	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0032	0.1171	0.289
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0021	0.0625	0.5
Giardia lamblia	Kinase, PLK	0.0058	0.2514	0.5
Echinococcus granulosus	Serine:threonine protein kinase PLK4	0.0135	0.6475	1
Trichomonas vaginalis	CAMK family protein kinase	0.0058	0.2514	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0021	0.0625	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.1069	0.1007
Loa Loa (eye worm)	hypothetical protein	0.003	0.1069	0.1007
Schistosoma mansoni	vesicular amine transporter	0.003	0.1069	0.1131
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0021	0.0625	0.5
Echinococcus multilocularis	Immunoglobulin	0.003	0.1069	0.0758
Loa Loa (eye worm)	cytochrome P450	0.0021	0.0625	0.0561
Echinococcus granulosus	neuroglian	0.0033	0.1217	0.1011
Schistosoma mansoni	nephrin	0.0033	0.1217	0.1288
Loa Loa (eye worm)	hypothetical protein	0.003	0.1069	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1406	0.1347
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0021	0.0625	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0021	0.0625	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0021	0.0625	0.5
Schistosoma mansoni	hypothetical protein	0.0021	0.0625	0.0662
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.003	0.1069	0.1131
Echinococcus granulosus	Immunoglobulin	0.003	0.1069	0.0758
Trichomonas vaginalis	CAMK family protein kinase	0.0058	0.2514	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.1171	0.111
Echinococcus multilocularis	Immunoglobulin	0.003	0.1069	0.0758
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0021	0.0625	0.5
Echinococcus granulosus	defective proboscis extension response	0.003	0.1069	0.0758
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0203	1	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0058	0.2514	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0021	0.0625	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.1069	0.1007
Brugia malayi	Cytochrome P450 family protein	0.0067	0.3003	0.2537
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0034	0.1258	0.1081
Schistosoma mansoni	cytochrome P450	0.0021	0.0625	0.0662
Trypanosoma cruzi	polo-like protein kinase, putative	0.0058	0.2514	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0021	0.0625	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.1069	0.1007
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0021	0.0625	0.5
Echinococcus multilocularis	Serine:threonine protein kinase PLK4	0.0135	0.6475	1
Echinococcus multilocularis	roundabout 2	0.0036	0.1406	0.1335
Onchocerca volvulus		0.0167	0.8124	0.9511
Trypanosoma cruzi	cytochrome P450, putative	0.0032	0.1171	0.289
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0021	0.0625	0.5
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.003	0.1069	0.0758
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0021	0.0625	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.8413	1
Trichomonas vaginalis	CAMK family protein kinase	0.0058	0.2514	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0058	0.2514	0.2661
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0058	0.2514	0.3229
Trypanosoma brucei	cytochrome P450, putative	0.0032	0.1171	0.289
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.1171	0.111
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0021	0.0625	0.5
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0058	0.2514	0.2463
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0058	0.2514	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0021	0.0625	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0021	0.0625	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0021	0.0625	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0021	0.0625	0.5
Brugia malayi	Fibronectin type III domain containing protein	0.003	0.1069	0.0473
Trichomonas vaginalis	CAMK family protein kinase	0.0058	0.2514	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1406	0.1347
Loa Loa (eye worm)	hypothetical protein	0.003	0.1069	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1258	0.1198
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.003	0.1069	0.1131
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0058	0.2514	0.3229
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.3003	0.2955
Brugia malayi	serine/threonine-protein kinase plk-2	0.0058	0.2514	0.2015
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0032	0.1171	1
Echinococcus granulosus	twitchin	0.0033	0.1236	0.1044
Schistosoma mansoni	kinase	0.0192	0.9448	1
Brugia malayi	Cytochrome P450 family protein	0.0032	0.1171	0.0582
Echinococcus multilocularis	neuroglian	0.0033	0.1217	0.1011
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0021	0.0625	0.5
Brugia malayi	hypothetical protein	0.003	0.1069	0.0473
Trichomonas vaginalis	CAMK family protein kinase	0.0058	0.2514	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0021	0.0625	0.5
Schistosoma mansoni	cell adhesion molecule	0.0034	0.1258	0.1331
Echinococcus granulosus	roundabout 2	0.0036	0.1406	0.1335

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	< 0.001 uM	Growth inhibition of human MDA-MB-468 cells after 5 days by SRB assay	ChEMBL.	25723005
GI50 (functional)	= 0.006 uM	Cytotoxicity against human MDA-MB-468 cells after 5 days by SRB assay	ChEMBL.	24867403
IC50 (binding)	= 0.75 nM	Inhibition of PLK4 (unknown origin) by ELISA	ChEMBL.	25723005
IC50 (binding)	= 2.2 nM	Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method	ChEMBL.	24867403
IC50 (binding)	= 0.024 uM	Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay	ChEMBL.	24867403
IC50 (ADMET)	= 1.5 uM	Inhibition of CYP2C19 (unknown origin) by fluorescence assay	ChEMBL.	25723005
IC50 (ADMET)	= 1.6 uM	Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay	ChEMBL.	24867403
IC50 (ADMET)	= 1.6 uM	Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay	ChEMBL.	24867403
IC50 (binding)	= 2 uM	Inhibition of KDR (unknown origin) by FRET-based homogeneous assay	ChEMBL.	24867403
IC50 (ADMET)	= 2 uM	Inhibition of CYP2C9 (unknown origin) by fluorescence assay	ChEMBL.	25723005
IC50 (ADMET)	= 2.1 uM	Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay	ChEMBL.	24867403
IC50 (ADMET)	= 5.6 uM	Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay	ChEMBL.	25723005
IC50 (ADMET)	> 10 uM	Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay	ChEMBL.	24867403
IC50 (ADMET)	> 10 uM	Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluorescence assay	ChEMBL.	24867403
IC50 (ADMET)	= 10 uM	Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay	ChEMBL.	25723005
Inhibition (ADMET)		Inhibition of CYP2D6 (unknown origin) by fluorescence assay	ChEMBL.	25723005
Inhibition (ADMET)		Inhibition of CYP1A2 (unknown origin) by fluorescence assay	ChEMBL.	25723005
T1/2 (ADMET)	= 6 min	Half life in mouse liver microsomes	ChEMBL.	25723005
T1/2 (ADMET)	= 9 min	Half life in mouse liver microsomes at 1 uM in presence of NADPH by LC-MS method	ChEMBL.	24867403

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: CHEMBL3353341

Bibliographic References

2 literature references were 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 945152