NPASS Natural Product

Natural Product: NPC47596

Natural Product ID:	NPC47596
Common Name:	Fenchlorazol-Ethyl
IUPAC Name:	ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
Synonyms:
Molecular Formula:	C12H8Cl5N3O2
Standard InCHIKey:	GMBRUAIJEFRHFQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
Canonical SMILES:	CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(cc1Cl)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	HerDing*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	HerDing*
NPO27018	Cynomorium songaricum	Species	Cynomoriaceae	Eukaryota	HerDing*
NPO28777	Ardisiae japonicae	NA	NA	NA	HerDing*
NPO30087	Liquor jiu	NA	NA	NA	HerDing*
NPO6067	Strychnos ignatii	Species	Loganiaceae	Eukaryota	HerDing*
NPO25890	Herba cirsii japonici	NA	NA	NA	TCMID*
NPO19689	Radix cirsii japonici	Species	Lymnaeidae	Eukaryota	TCMID*
NPO23795	Herba seu radix cirsii japonici	NA	NA	NA	TCMID*
NPO3946	Liquor jiu liquor.	NA	NA	NA	TCMID*
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	TCMID*
NPO366	Pyrus communis	Species	Rosaceae	Eukaryota	TCMID*
NPO10597	Fructus syzygii	NA	NA	NA	TCMID*
NPO21765	Isodon henryi	Species	Lamiaceae	Eukaryota	TCMID*
NPO26969	Sagittaria sagittifolia	Species	Alismataceae	Eukaryota	TCMID*
NPO27018	Cynomorium songaricum	Species	Cynomoriaceae	Eukaryota	TCMID*
NPO28777	Ardisiae japonicae	NA	NA	NA	TCMID*
NPO28679	Prunus mume	Species	Rosaceae	Eukaryota	TCMID*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	TCMID*
NPO6067	Strychnos ignatii	Species	Loganiaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
Others	1
Potency	47

Activity Type	# Activity
Individual Protein	10
Others	38

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3010	Individual Protein	Triosephosphate isomerase, chloroplastic	Secale cereale	Activity	=	10.2	nmol/sec	19658403
NPT2	Others	Unspecified		Potency		5495.4	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		21872.4	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61130.6	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24336.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30895.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		34376.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61644.8	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		43641.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1535.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13800.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21872.4	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		48966.2	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		24541.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21689.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43641.2	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC47596 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	474
0.1-0.2	11389
0.2-0.3	14366
0.3-0.4	2360
0.4-0.5	2036
0.5-0.6	260
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6667	Remote Similarity	NPC75999
0.648	Remote Similarity	NPC42483
0.642	Remote Similarity	NPC216159
0.6	Remote Similarity	NPC120070
0.599	Remote Similarity	NPC471609
0.5989	Remote Similarity	NPC114209
0.5856	Remote Similarity	NPC62995
0.58	Remote Similarity	NPC314557
0.5773	Remote Similarity	NPC477887
0.5743	Remote Similarity	NPC315715
0.5678	Remote Similarity	NPC470509
0.565	Remote Similarity	NPC278874
0.5641	Remote Similarity	NPC169586
0.5625	Remote Similarity	NPC476341
0.5616	Remote Similarity	NPC317054

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC47596 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	1174
0.2-0.3	1736
0.3-0.4	2630
0.4-0.5	2382
0.5-0.6	925
0.6-0.7	64
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.695	Remote Similarity	NPD2936	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD2315	Approved
0.6859	Remote Similarity	NPD2301	Approved
0.6806	Remote Similarity	NPD3310	Approved
0.6685	Remote Similarity	NPD2662	Approved
0.6685	Remote Similarity	NPD2660	Approved
0.6683	Remote Similarity	NPD5540	Phase 2
0.6633	Remote Similarity	NPD5757	Discontinued
0.6615	Remote Similarity	NPD1860	Approved
0.6598	Remote Similarity	NPD1637	Clinical (unspecified phase)
0.648	Remote Similarity	NPD9724	Phase 1
0.648	Remote Similarity	NPD2138	Approved
0.648	Remote Similarity	NPD2137	Approved
0.6468	Remote Similarity	NPD2747	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD2807	Discontinued
0.6425	Remote Similarity	NPD1580	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD3418	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD6762	Discontinued
0.6359	Remote Similarity	NPD5013	Approved
0.6341	Remote Similarity	NPD691	Discontinued
0.6335	Remote Similarity	NPD3361	Phase 1
0.6332	Remote Similarity	NPD5449	Clinical (unspecified phase)
0.6326	Remote Similarity	NPD3854	Phase 1
0.6318	Remote Similarity	NPD1250	Clinical (unspecified phase)
0.6302	Remote Similarity	NPD1614	Discontinued
0.6298	Remote Similarity	NPD9254	Phase 3
0.6278	Remote Similarity	NPD1579	Discontinued
0.625	Remote Similarity	NPD3848	Phase 2
0.6229	Remote Similarity	NPD988	Discontinued
0.6219	Remote Similarity	NPD2591	Phase 2
0.6202	Remote Similarity	NPD2805	Phase 2
0.6195	Remote Similarity	NPD2362	Approved
0.6193	Remote Similarity	NPD2731	Phase 2
0.6188	Remote Similarity	NPD4327	Phase 1
0.6184	Remote Similarity	NPD3338	Clinical (unspecified phase)
0.6169	Remote Similarity	NPD1308	Approved
0.6161	Remote Similarity	NPD4977	Approved
0.6146	Remote Similarity	NPD4909	Approved
0.6143	Remote Similarity	NPD4142	Discontinued
0.6135	Remote Similarity	NPD3362	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6109	Remote Similarity	NPD4933	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD2373	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD2774	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD2829	Clinical (unspecified phase)
0.6083	Remote Similarity	NPD3976	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD2728	Approved
0.6078	Remote Similarity	NPD2730	Approved
0.6078	Remote Similarity	NPD2729	Approved
0.6073	Remote Similarity	NPD2401	Approved
0.6073	Remote Similarity	NPD2402	Approved
0.6066	Remote Similarity	NPD3831	Approved
0.6064	Remote Similarity	NPD2128	Phase 1
0.6056	Remote Similarity	NPD7103	Approved
0.6056	Remote Similarity	NPD5012	Phase 2
0.6056	Remote Similarity	NPD4446	Approved
0.6052	Remote Similarity	NPD5831	Discontinued
0.6044	Remote Similarity	NPD174	Discontinued
0.6043	Remote Similarity	NPD176	Clinical (unspecified phase)
0.604	Remote Similarity	NPD1887	Clinical (unspecified phase)
0.6039	Remote Similarity	NPD5274	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD5129	Phase 3
0.6	Remote Similarity	NPD3287	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4213	Clinical (unspecified phase)
0.5991	Remote Similarity	NPD6192	Phase 3
0.599	Remote Similarity	NPD2111	Clinical (unspecified phase)
0.5982	Remote Similarity	NPD5679	Clinical (unspecified phase)
0.5981	Remote Similarity	NPD7270	Phase 2
0.5981	Remote Similarity	NPD5000	Phase 2
0.5979	Remote Similarity	NPD404	Discontinued
0.5973	Remote Similarity	NPD5468	Clinical (unspecified phase)
0.596	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD264	Clinical (unspecified phase)
0.5935	Remote Similarity	NPD6888	Discontinued
0.5931	Remote Similarity	NPD3771	Phase 3
0.5929	Remote Similarity	NPD4932	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD418	Approved
0.5926	Remote Similarity	NPD9709	Approved
0.5926	Remote Similarity	NPD9708	Approved
0.592	Remote Similarity	NPD676	Discontinued
0.5918	Remote Similarity	NPD1601	Approved
0.5911	Remote Similarity	NPD5493	Clinical (unspecified phase)
0.5901	Remote Similarity	NPD1591	Approved
0.5894	Remote Similarity	NPD2352	Approved
0.5894	Remote Similarity	NPD2324	Approved
0.5888	Remote Similarity	NPD773	Approved
0.5888	Remote Similarity	NPD5495	Phase 2
0.5882	Remote Similarity	NPD9703	Approved
0.5879	Remote Similarity	NPD5996	Clinical (unspecified phase)
0.5879	Remote Similarity	NPD5324	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD2295	Clinical (unspecified phase)
0.5871	Remote Similarity	NPD2931	Phase 1
0.5865	Remote Similarity	NPD6272	Phase 1
0.5865	Remote Similarity	NPD4892	Clinical (unspecified phase)
0.586	Remote Similarity	NPD6195	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD3232	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD2868	Clinical (unspecified phase)
0.5847	Remote Similarity	NPD544	Clinical (unspecified phase)
0.5842	Remote Similarity	NPD3409	Phase 1
0.5825	Remote Similarity	NPD5642	Approved
0.5825	Remote Similarity	NPD6047	Phase 1
0.5823	Remote Similarity	NPD5985	Phase 2
0.5822	Remote Similarity	NPD1499	Phase 3
0.5818	Remote Similarity	NPD3265	Phase 1
0.5814	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD6268	Phase 1
0.5812	Remote Similarity	NPD2524	Discontinued
0.5811	Remote Similarity	NPD4447	Phase 2
0.5805	Remote Similarity	NPD5463	Clinical (unspecified phase)
0.5804	Remote Similarity	NPD3521	Phase 2
0.5804	Remote Similarity	NPD5533	Discontinued
0.5798	Remote Similarity	NPD3629	Approved
0.5798	Remote Similarity	NPD3630	Approved
0.5794	Remote Similarity	NPD5584	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD2892	Phase 1
0.5784	Remote Similarity	NPD758	Approved
0.578	Remote Similarity	NPD6328	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD4312	Approved
0.5777	Remote Similarity	NPD3279	Phase 2
0.5775	Remote Similarity	NPD5467	Phase 2
0.5771	Remote Similarity	NPD1569	Phase 2
0.5769	Remote Similarity	NPD6735	Approved
0.5769	Remote Similarity	NPD207	Discontinued
0.5767	Remote Similarity	NPD3855	Phase 3
0.5765	Remote Similarity	NPD513	Approved
0.5764	Remote Similarity	NPD1167	Phase 3
0.5762	Remote Similarity	NPD2839	Phase 2
0.5759	Remote Similarity	NPD5465	Phase 2
0.5749	Remote Similarity	NPD3913	Clinical (unspecified phase)
0.5747	Remote Similarity	NPD5470	Clinical (unspecified phase)
0.5743	Remote Similarity	NPD5943	Clinical (unspecified phase)
0.5743	Remote Similarity	NPD2864	Phase 1
0.574	Remote Similarity	NPD2318	Discontinued
0.5737	Remote Similarity	NPD2110	Approved
0.5735	Remote Similarity	NPD3460	Discontinued
0.5735	Remote Similarity	NPD5508	Phase 1
0.5729	Remote Similarity	NPD1857	Discontinued
0.5728	Remote Similarity	NPD1174	Phase 2
0.5721	Remote Similarity	NPD3941	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD2293	Phase 2
0.5714	Remote Similarity	NPD6215	Phase 1
0.5714	Remote Similarity	NPD4155	Approved
0.5714	Remote Similarity	NPD2364	Suspended
0.5708	Remote Similarity	NPD4294	Phase 2
0.5707	Remote Similarity	NPD2915	Discontinued
0.5707	Remote Similarity	NPD5538	Clinical (unspecified phase)
0.5707	Remote Similarity	NPD509	Phase 3
0.5707	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.5707	Remote Similarity	NPD5269	Clinical (unspecified phase)
0.5702	Remote Similarity	NPD5907	Phase 3
0.5701	Remote Similarity	NPD1497	Phase 3
0.57	Remote Similarity	NPD2724	Phase 1
0.5699	Remote Similarity	NPD945	Clinical (unspecified phase)
0.5693	Remote Similarity	NPD1586	Approved
0.569	Remote Similarity	NPD2400	Phase 2
0.5689	Remote Similarity	NPD6218	Discontinued
0.5686	Remote Similarity	NPD1892	Phase 2
0.5686	Remote Similarity	NPD1893	Phase 2
0.5684	Remote Similarity	NPD1363	Phase 3
0.5682	Remote Similarity	NPD1367	Phase 2
0.568	Remote Similarity	NPD4934	Approved
0.5678	Remote Similarity	NPD1215	Discontinued
0.5678	Remote Similarity	NPD1248	Discontinued
0.5677	Remote Similarity	NPD5424	Discontinued
0.5676	Remote Similarity	NPD1468	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD7005	Clinical (unspecified phase)
0.5665	Remote Similarity	NPD5139	Phase 1
0.5665	Remote Similarity	NPD5104	Approved
0.566	Remote Similarity	NPD4348	Clinical (unspecified phase)
0.5659	Remote Similarity	NPD3652	Approved
0.5659	Remote Similarity	NPD4556	Approved
0.5658	Remote Similarity	NPD4187	Clinical (unspecified phase)
0.5654	Remote Similarity	NPD3261	Phase 1
0.5654	Remote Similarity	NPD3228	Phase 1
0.5654	Remote Similarity	NPD6154	Approved
0.5645	Remote Similarity	NPD2139	Approved
0.5644	Remote Similarity	NPD966	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD2927	Phase 3
0.564	Remote Similarity	NPD7709	Discontinued
0.5639	Remote Similarity	NPD5419	Suspended
0.5637	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD1951	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD5464	Approved
0.5631	Remote Similarity	NPD1708	Approved
0.5631	Remote Similarity	NPD1707	Approved
0.5628	Remote Similarity	NPD1333	Phase 3
0.5628	Remote Similarity	NPD3889	Approved
0.5625	Remote Similarity	NPD7277	Approved
0.5625	Remote Similarity	NPD7276	Approved
0.5622	Remote Similarity	NPD4458	Phase 2
0.5622	Remote Similarity	NPD6151	Phase 2
0.5622	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.5619	Remote Similarity	NPD7504	Discontinued
0.5616	Remote Similarity	NPD6229	Phase 2
0.5614	Remote Similarity	NPD5884	Clinical (unspecified phase)
0.5613	Remote Similarity	NPD1896	Approved
0.5612	Remote Similarity	NPD4326	Phase 2
0.5611	Remote Similarity	NPD7895	Discontinued
0.5611	Remote Similarity	NPD2357	Approved
0.561	Remote Similarity	NPD1587	Approved

Structure

CID47596 OpenBabel06191715382D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3852 1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -2.6147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 -2.4068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -1.3546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -1.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3033865
ChEMBL	CHEMBL2229892
ZINC

Physicochemical Properties

Molecular Weight:	400.91
ALogP:	3.4516
MLogP:	1.68
XLogP:	4.281
# Rotatable Bonds:	11
Polar Surface Area:	56.49
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	22

Download Data

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Structure MOL file
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Biological Activities
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