NPASS Natural Product

Natural Product: NPC235501

Natural Product ID:	NPC235501
Common Name:	3-(1H-Imidazol-5-Yl)Propanoic Acid
IUPAC Name:	3-(1H-imidazol-5-yl)propanoic acid
Synonyms:
Molecular Formula:	C6H8N2O2
Standard InCHIKey:	ZCKYOWGFRHAZIQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
Canonical SMILES:	OC(=O)CCc1cnc[nH]1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO30607	Coprinus atramentarius	Species	Agaricaceae	Eukaryota	TCM_Taiwan*
NPO30607	Coprinus atramentarius	Species	Agaricaceae	Eukaryota	HerDing*
NPO26396	Coprinopsis atramentaria	Species	Psathyrellaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	5
Others	2

Activity Type	# Activity
Individual Protein	4
Others	2
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	IC50	=	290000	nM	3027337
NPT813	Individual Protein	GABA transporter 1	Mus musculus	Activity	=	61.7	%	21353350
NPT815	Individual Protein	GABA transporter 3	Mus musculus	IC50	=	645654.23	nM	21353350
NPT816	Individual Protein	GABA transporter 4	Mus musculus	IC50	=	22908.68	nM	21353350
NPT2	Others	Unspecified		IC50	=	81283.05	nM	21353350
NPT2	Others	Unspecified		IC50	=	3170	nM	20488699
NPT4430	Individual Protein	Histidine decarboxylase	Rattus norvegicus	Inhibition	=	9	%	850236

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 NPC235501 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	179
0.1-0.2	21883
0.2-0.3	5245
0.3-0.4	2218
0.4-0.5	1111
0.5-0.6	213
0.6-0.7	16
0.7-0.8	9
0.8-0.85	4
0.85-0.9	4
0.9-0.95	4
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.96	High Similarity	NPC237812
0.96	High Similarity	NPC18223
0.9512	High Similarity	NPC25465
0.9375	High Similarity	NPC286696
0.9375	High Similarity	NPC185903
0.9091	High Similarity	NPC174020
0.9023	High Similarity	NPC327477
0.8984	High Similarity	NPC126634
0.872	High Similarity	NPC15566
0.8712	High Similarity	NPC210947
0.8583	High Similarity	NPC180462
0.8462	Intermediate Similarity	NPC470138
0.8209	Intermediate Similarity	NPC470140
0.8125	Intermediate Similarity	NPC60537
0.8029	Intermediate Similarity	NPC470139
0.792	Intermediate Similarity	NPC327613
0.7623	Intermediate Similarity	NPC111132
0.75	Intermediate Similarity	NPC155498
0.7239	Intermediate Similarity	NPC470142
0.7194	Intermediate Similarity	NPC243319
0.719	Intermediate Similarity	NPC9639
0.7133	Intermediate Similarity	NPC470141
0.704	Intermediate Similarity	NPC187191
0.704	Intermediate Similarity	NPC326248
0.685	Remote Similarity	NPC273327
0.6763	Remote Similarity	NPC313504
0.6497	Remote Similarity	NPC282531
0.6384	Remote Similarity	NPC201900
0.6259	Remote Similarity	NPC246193
0.6258	Remote Similarity	NPC124276
0.6234	Remote Similarity	NPC8590
0.6232	Remote Similarity	NPC313547
0.6183	Remote Similarity	NPC293163
0.6136	Remote Similarity	NPC477118
0.6115	Remote Similarity	NPC197068
0.6102	Remote Similarity	NPC477120
0.6069	Remote Similarity	NPC477119
0.6045	Remote Similarity	NPC59314
0.6026	Remote Similarity	NPC315642
0.6026	Remote Similarity	NPC74306
0.5986	Remote Similarity	NPC68938
0.5952	Remote Similarity	NPC472790
0.595	Remote Similarity	NPC237936
0.5946	Remote Similarity	NPC144223
0.5929	Remote Similarity	NPC41958
0.5928	Remote Similarity	NPC282247
0.5918	Remote Similarity	NPC238945
0.5891	Remote Similarity	NPC323244
0.5874	Remote Similarity	NPC278549
0.5851	Remote Similarity	NPC54537
0.5845	Remote Similarity	NPC63433
0.5793	Remote Similarity	NPC473646
0.5779	Remote Similarity	NPC262926
0.5777	Remote Similarity	NPC328924
0.5776	Remote Similarity	NPC42483
0.5766	Remote Similarity	NPC476099
0.5748	Remote Similarity	NPC190949
0.5746	Remote Similarity	NPC62749
0.5744	Remote Similarity	NPC477419
0.5744	Remote Similarity	NPC477417
0.5742	Remote Similarity	NPC61198
0.5685	Remote Similarity	NPC252603
0.5682	Remote Similarity	NPC51000
0.567	Remote Similarity	NPC476524
0.5663	Remote Similarity	NPC54981
0.5655	Remote Similarity	NPC240084
0.5655	Remote Similarity	NPC33229
0.5649	Remote Similarity	NPC57279
0.5641	Remote Similarity	NPC320818
0.5625	Remote Similarity	NPC148385
0.5622	Remote Similarity	NPC210123
0.5604	Remote Similarity	NPC69843
0.5602	Remote Similarity	NPC207633

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC235501 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	109
0.1-0.2	1630
0.2-0.3	3319
0.3-0.4	2437
0.4-0.5	1271
0.5-0.6	343
0.6-0.7	23
0.7-0.8	18
0.8-0.85	4
0.85-0.9	4
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.96	High Similarity	NPD9133	Approved
0.9231	High Similarity	NPD9183	Clinical (unspecified phase)
0.9141	High Similarity	NPD9628	Approved
0.8939	High Similarity	NPD1451	Approved
0.888	High Similarity	NPD300	Approved
0.8667	High Similarity	NPD9627	Approved
0.8647	High Similarity	NPD875	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD2180	Approved
0.8056	Intermediate Similarity	NPD1731	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD2604	Approved
0.8014	Intermediate Similarity	NPD3697	Discontinued
0.7801	Intermediate Similarity	NPD5342	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD3130	Discontinued
0.7656	Intermediate Similarity	NPD9132	Discontinued
0.7623	Intermediate Similarity	NPD8862	Approved
0.7623	Intermediate Similarity	NPD8859	Approved
0.7623	Intermediate Similarity	NPD8861	Approved
0.7468	Intermediate Similarity	NPD3108	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD568	Approved
0.7431	Intermediate Similarity	NPD567	Approved
0.7431	Intermediate Similarity	NPD566	Approved
0.7342	Intermediate Similarity	NPD3105	Discontinued
0.731	Intermediate Similarity	NPD3706	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD5768	Phase 2
0.7206	Intermediate Similarity	NPD1389	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD1388	Phase 1
0.7206	Intermediate Similarity	NPD1390	Phase 1
0.7194	Intermediate Similarity	NPD9081	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1807	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD576	Discontinued
0.6364	Remote Similarity	NPD7465	Suspended
0.6364	Remote Similarity	NPD8261	Discontinued
0.6339	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD8641	Approved
0.6272	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD3708	Phase 2
0.6209	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.6145	Remote Similarity	NPD459	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD209	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.6118	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD276	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD1808	Phase 1
0.6061	Remote Similarity	NPD1335	Approved
0.6056	Remote Similarity	NPD9360	Approved
0.6049	Remote Similarity	NPD1027	Approved
0.6049	Remote Similarity	NPD1029	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD1030	Approved
0.6045	Remote Similarity	NPD8837	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD8113	Phase 2
0.6026	Remote Similarity	NPD582	Approved
0.6	Remote Similarity	NPD8271	Discontinued
0.5988	Remote Similarity	NPD536	Clinical (unspecified phase)
0.5976	Remote Similarity	NPD695	Discontinued
0.5976	Remote Similarity	NPD1303	Phase 1
0.595	Remote Similarity	NPD8185	Discontinued
0.595	Remote Similarity	NPD8186	Phase 1
0.5948	Remote Similarity	NPD1121	Approved
0.5948	Remote Similarity	NPD1120	Approved
0.5946	Remote Similarity	NPD515	Phase 1
0.5926	Remote Similarity	NPD7842	Phase 2
0.5926	Remote Similarity	NPD340	Approved
0.5926	Remote Similarity	NPD341	Approved
0.5906	Remote Similarity	NPD870	Clinical (unspecified phase)
0.5904	Remote Similarity	NPD1290	Phase 2
0.5902	Remote Similarity	NPD460	Discontinued
0.5899	Remote Similarity	NPD8954	Approved
0.5899	Remote Similarity	NPD8955	Approved
0.5897	Remote Similarity	NPD1118	Discontinued
0.5891	Remote Similarity	NPD8292	Phase 2
0.5874	Remote Similarity	NPD1368	Approved
0.5866	Remote Similarity	NPD7246	Clinical (unspecified phase)
0.5866	Remote Similarity	NPD7245	Approved
0.5855	Remote Similarity	NPD547	Clinical (unspecified phase)
0.5855	Remote Similarity	NPD545	Clinical (unspecified phase)
0.5851	Remote Similarity	NPD8629	Discontinued
0.5845	Remote Similarity	NPD757	Phase 3
0.5843	Remote Similarity	NPD3405	Phase 3
0.5839	Remote Similarity	NPD775	Approved
0.5833	Remote Similarity	NPD237	Clinical (unspecified phase)
0.5801	Remote Similarity	NPD2009	Clinical (unspecified phase)
0.5793	Remote Similarity	NPD307	Approved
0.5779	Remote Similarity	NPD194	Clinical (unspecified phase)
0.5776	Remote Similarity	NPD9724	Phase 1
0.5761	Remote Similarity	NPD996	Phase 2
0.5761	Remote Similarity	NPD994	Phase 2
0.5759	Remote Similarity	NPD1430	Approved
0.5759	Remote Similarity	NPD1431	Approved
0.5754	Remote Similarity	NPD2137	Approved
0.5754	Remote Similarity	NPD2138	Approved
0.5742	Remote Similarity	NPD252	Clinical (unspecified phase)
0.574	Remote Similarity	NPD1042	Clinical (unspecified phase)
0.5725	Remote Similarity	NPD9210	Phase 2
0.5724	Remote Similarity	NPD9632	Phase 3
0.5723	Remote Similarity	NPD2618	Phase 1
0.5705	Remote Similarity	NPD579	Clinical (unspecified phase)
0.57	Remote Similarity	NPD8119	Discontinued
0.5699	Remote Similarity	NPD7834	Approved
0.5699	Remote Similarity	NPD978	Clinical (unspecified phase)
0.5699	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.5695	Remote Similarity	NPD1355	Clinical (unspecified phase)
0.5695	Remote Similarity	NPD1354	Approved
0.5695	Remote Similarity	NPD1356	Approved
0.5686	Remote Similarity	NPD9650	Phase 3
0.5685	Remote Similarity	NPD9292	Approved
0.5685	Remote Similarity	NPD9289	Approved
0.5685	Remote Similarity	NPD9288	Approved
0.5685	Remote Similarity	NPD76	Approved
0.5682	Remote Similarity	NPD8838	Approved
0.5672	Remote Similarity	NPD245	Suspended
0.567	Remote Similarity	NPD7981	Discontinued
0.5652	Remote Similarity	NPD9626	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD2457	Phase 2
0.5635	Remote Similarity	NPD2456	Phase 2
0.5634	Remote Similarity	NPD9375	Discontinued
0.5632	Remote Similarity	NPD9582	Phase 3

Structure

External Identifiers

PubChem CID	70630
ChEMBL	CHEMBL84253
ZINC

Physicochemical Properties

Molecular Weight:	140.06
ALogP:	-0.3698
MLogP:	1.68
XLogP:	-0.137
# Rotatable Bonds:	4
Polar Surface Area:	65.98
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	10

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