NPASS Natural Product

Natural Product: NPC13890

Natural Product ID:	NPC13890
Common Name:	But-2-Ynediamide
IUPAC Name:	but-2-ynediamide
Synonyms:
Molecular Formula:	C4H4N2O2
Standard InCHIKey:	JBTGHKUTYAMZEZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)
Canonical SMILES:	OC(=N)C#CC(=N)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17445	Streptomyces corchorusii	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
GI50	116

Activity Type	# Activity
Cell Line	116

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	14288.94	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50	36391.5	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	58479.01	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	91201.08	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	23988.33	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	28510.18	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	1492.79	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	2517.68	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	1710.02	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	20323.57	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	24434.31	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	19543.39	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	54575.79	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	13061.71	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	14996.85	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	7533.56	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	2910.72	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	4655.86	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	53088.44	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	14190.58	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	25003.45	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	3837.07	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	69183.1	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	7144.96	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	40364.54	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	19230.92	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	20892.96	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	53951.06	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	8356.03	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	26791.68	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	120503.59	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	14554.59	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	20844.91	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	10592.54	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	3672.82	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	28641.78	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	15170.5	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	21183.61	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	14190.58	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	48305.88	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50	17741.89	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	19186.69	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	187499.45	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	2137.96	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	14487.72	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	25763.21	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	18281	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	GI50	383.71	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	21928.05	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	13708.82	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	73282.45	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	5794.29	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	30130.06	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	58344.51	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	42169.65	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	37497.3	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	25941.79	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	16749.43	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	60255.96	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	38904.51	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	19319.68	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	17579.24	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	30549.21	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50	64863.44	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	108392.69	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	19408.86	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	40364.54	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	14621.77	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	6807.69	nM	PubChem BioAssay data set
NPT552	Cell Line	P388/ADR	Mus musculus	GI50	1020.94	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	18155.16	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	13835.66	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	25176.77	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	67452.8	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	29241.52	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	53951.06	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	4602.57	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	47315.13	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	13614.45	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	3076.1	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	24154.61	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	62517.27	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	1936.42	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	62950.62	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	20796.97	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	7079.46	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	41495.4	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	13995.87	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	73620.71	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	6081.35	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	15135.61	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	14621.77	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	18238.96	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	28183.83	nM	PubChem BioAssay data set
NPT738	Cell Line	SN12K1	Homo sapiens	GI50	12882.5	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 NPC13890 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	17166
0.1-0.2	12220
0.2-0.3	1195
0.3-0.4	264
0.4-0.5	34
0.5-0.6	8
0.6-0.7	1
0.7-0.8	1
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
0.7407	Intermediate Similarity	NPC65940
0.6	Remote Similarity	NPC85447
0.5862	Remote Similarity	NPC61558
0.5769	Remote Similarity	NPC165568
0.5667	Remote Similarity	NPC254685

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC13890 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3843
0.1-0.2	4470
0.2-0.3	634
0.3-0.4	182
0.4-0.5	28
0.5-0.6	4
0.6-0.7	0
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
0.5806	Remote Similarity	NPD8613	Approved
0.5667	Remote Similarity	NPD8622	Discontinued

Structure

External Identifiers

PubChem CID	10971
ChEMBL	CHEMBL1978380
ZINC

Physicochemical Properties

Molecular Weight:	112.03
ALogP:	0.4272
MLogP:	1.46
XLogP:	0.784
# Rotatable Bonds:	2
Polar Surface Area:	88.16
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	8

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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