TDR Targets

Basic information

Technical information

TDR Targets ID: 419985
Name: 1-cyclohexyl-2-furan-3-yl-N-[(1S)-2-(5-hydrox y-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]be nzimidazole-5-carboxamide
MW: 551.659 | Formula: C31H29N5O3S
H donors: 3 H acceptors: 4 LogP: 5.48 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Oc1ccc2c(c1)c(c[nH]2)C[C@@H](c1cscn1)NC(=O)c1ccc2c(c1)nc(n2C1CCCCC1)c1cocc1
InChi: 1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
InChiKey: ZUDPNSAXFSEWCD-SANMLTNESA-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

1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-thiazol-4-yl-ethyl]benzimidazole-5-carboxamide
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(4-thiazolyl)ethyl]-5-benzimidazolecarboxamide
1H-Benzimidazole-5-carboxamide, 1-cyclohexyl-2-(3-furanyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(4-thiazolyl)ethyl]-
AIDS-115084
AIDS115084

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	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
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	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
Leishmania braziliensis	cytochrome p450-like 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
Loa Loa (eye worm)	cytochrome P450 family 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
Candida albicans	cytochrome P450 56	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_126582	All targets in OG5_126582
Trypanosoma brucei	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
Brugia malayi	Cytochrome P450 family protein	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 gambiense	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
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
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)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
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_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	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
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0188	0.8161	0.8161
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0044	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0044	0	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0044	0	0.5
Schistosoma mansoni	growth hormone secretagogue receptor	0.0044	0	0.5
Echinococcus granulosus	hypothetical protein	0.0044	0	0.5
Schistosoma mansoni	adenoreceptor	0.0044	0	0.5
Echinococcus multilocularis	sex peptide receptor	0.0044	0	0.5
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0044	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0044	0	0.5
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0044	0	0.5
Echinococcus granulosus	orexin receptor type 2	0.0044	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0044	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0044	0	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.0044	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0044	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0044	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0044	0	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0044	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0044	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.0044	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0044	0	0.5
Echinococcus multilocularis	somatostatin receptor	0.0044	0	0.5
Schistosoma mansoni	amine GPCR	0.0044	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0044	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0044	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0044	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0044	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0063	0.1103	0.1103
Onchocerca volvulus	Putative endochitinase	0.022	1	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0044	0	0.5
Echinococcus multilocularis	g-protein coupled receptor	0.0044	0	0.5
Echinococcus granulosus	fmrfamide receptor	0.0044	0	0.5
Mycobacterium ulcerans	chitinase/cellulase	0.0188	0.8161	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0044	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	amine GPCR	0.0044	0	0.5
Schistosoma mansoni	histamine h1 receptor	0.0044	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	amine GPCR	0.0044	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0044	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0044	0	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0044	0	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0044	0	0.5
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Brugia malayi	endochitinase	0.022	1	1
Echinococcus granulosus	tm gpcr rhodopsin	0.0044	0	0.5
Schistosoma mansoni	myosin xvIII	0.0044	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0044	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0044	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0044	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0044	0	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0044	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0044	0	0.5
Mycobacterium ulcerans	chitinase/cellulase	0.0188	0.8161	0.5
Schistosoma mansoni	hypothetical protein	0.0044	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0044	0	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.0044	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0044	0	0.5
Loa Loa (eye worm)	microfilarial chitinase	0.0188	0.8161	0.8161
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0044	0	0.5
Schistosoma mansoni	amine GPCR	0.0044	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.0044	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0044	0	0.5
Onchocerca volvulus	Putative endochitinase	0.022	1	1
Schistosoma mansoni	biogenic amine receptor	0.0044	0	0.5
Mycobacterium tuberculosis	Possible chitinase	0.0188	0.8161	0.5
Entamoeba histolytica	chitinase, putative	0.022	1	0.5
Onchocerca volvulus	Putative endochitinase	0.022	1	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0044	0	0.5
Loa Loa (eye worm)	chitinase I	0.022	1	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0044	0	0.5
Schistosoma mansoni	hypothetical protein	0.0044	0	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0044	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0044	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0044	0	0.5
Echinococcus granulosus	somatostatin receptor	0.0044	0	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0044	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0044	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0044	0	0.5
Loa Loa (eye worm)	cuticular endochitinase	0.022	1	1
Echinococcus granulosus	G protein coupled receptor 139	0.0044	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0044	0	0.5
Onchocerca volvulus	Putative endochitinase	0.022	1	1
Schistosoma mansoni	biogenic amine receptor	0.0044	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0044	0	0.5
Schistosoma mansoni	hypothetical protein	0.0044	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0044	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0044	0	0.5
Brugia malayi	Endochitinase	0.022	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0063	0.1103	0.1103
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus granulosus	sex peptide receptor	0.0044	0	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0044	0	0.5
Echinococcus granulosus	serotonin receptor	0.0044	0	0.5
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0044	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0044	0	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0044	0	0.5
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0044	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0044	0	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0044	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0044	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0044	0	0.5
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0044	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0044	0	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0044	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0044	0	0.5
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0044	0	0.5
Onchocerca volvulus	Putative endochitinase	0.022	1	1
Echinococcus granulosus	g-protein coupled receptor	0.0044	0	0.5
Echinococcus granulosus	dro:myosuppressin receptor	0.0044	0	0.5
Echinococcus multilocularis	orexin receptor type 2	0.0044	0	0.5
Leishmania major	chitinase	0.022	1	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0044	0	0.5
Echinococcus multilocularis	dro:myosuppressin receptor	0.0044	0	0.5
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0044	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0044	0	0.5
Echinococcus multilocularis	allatostatin A receptor	0.0044	0	0.5
Echinococcus granulosus	7TM GPCR rhodopsin	0.0044	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0044	0	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0044	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0044	0	0.5
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0044	0	0.5
Schistosoma mansoni	hypothetical protein	0.0044	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0044	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	amine GPCR	0.0044	0	0.5
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0044	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0044	0	0.5
Echinococcus granulosus	allatostatin A receptor	0.0044	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0044	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0044	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0044	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0044	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0044	0	0.5
Echinococcus granulosus	7tm_1 domain containing protein	0.0044	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0044	0	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0044	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	0	Inhibition of calf thymus DNA-dependent RNA polymerase 2 at 200 to 250 uM	ChEMBL.	15615537
EC50 (functional)	= 1.7 uM	Inhibition of subgenomic HCV RNA replication in Huh7 cells by cell-based replicon assay	ChEMBL.	15615537
IC50 (binding)	= 0.3 uM	Inhibition of HCV NS5B polymerase	ChEMBL.	15615537
IC50 (ADMET)	= 0.4 uM	Inhibition of human liver CYP3A4	ChEMBL.	19945870
IC50 (ADMET)	= 0.44 uM	Inhibition of CYP3A4	ChEMBL.	20185309
IC50 (ADMET)	= 2.3 uM	Inhibition of human liver CYP2C9	ChEMBL.	19945870
IC50 (ADMET)	= 2.3 uM	Inhibition of CYP2C9	ChEMBL.	20185309
IC50 (ADMET)	= 2.4 uM	Inhibition of human liver CYP2C19	ChEMBL.	19945870
IC50 (ADMET)	= 2.4 uM	Inhibition of CYP2C19	ChEMBL.	20185309
IC50 (ADMET)	= 4 uM	Inhibition of human liver CYP2D6	ChEMBL.	19945870
IC50 (ADMET)	= 4 uM	Inhibition of CYP2D6	ChEMBL.	20185309
IC50 (ADMET)	> 30 uM	Inhibition of human liver CYP1A2	ChEMBL.	19945870
IC50 (ADMET)	= 30 uM	Inhibition of CYP1A2	ChEMBL.	20185309
Inhibition (binding)	< 50 %	Inhibition of poliovirus RNA-dependent RNA polymerase at 200 to 250 uM	ChEMBL.	15615537
Log D	= 3.8	Distribution coefficient, log D of the compound at pH 7.2	ChEMBL.	15615537

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: CHEMBL376487
PubChem: 491206

Bibliographic References

3 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 419985