SCHEMBL31182603

CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O

nearest known ligand 0.62

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	4/20	0.62

▸	F2	P00734	4/20	0.60

▸	CRHR1	P34998	1/20	0.57

▸	CRHR2	Q13324	1/20	0.57

▸	MC4R	P32245	1/20	0.55

▸	C5AR1	P21730	1/20	0.55

▸	TFPI	P10646	3/20	0.55

▸	NPY2R	P49146	5/20	0.55

▸	NPY4R	P50391	5/20	0.55

▸	NPY5R	Q15761	5/20	0.55

▸	NPY1R	P25929	3/20	0.55

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
SCHEMBL30176473	0.87	CALCR (0.64)	CALCRF2CRHR1CRHR2C5AR1
SCHEMBL31130603	0.87	MC4R (0.56)	CALCRF2CRHR1CRHR2MC4R
SCHEMBL30818417	0.87	TFPI (0.68)	CALCRTFPINPY2RNPY4RNPY5R
SCHEMBL31182732	0.87	CALCR (0.69)	CALCRF2CRHR1CRHR2TFPI
SCHEMBL31182521	0.86	F2 (0.73)	CALCRF2CRHR1CRHR2NPY2R
SCHEMBL31130616	0.86	MC4R (0.57)	CALCRF2CRHR1CRHR2MC4R
SCHEMBL30906471	0.86	CALCR (0.66)	CALCRF2CRHR1CRHR2C5AR1
SCHEMBL30712932	0.86	F2 (0.65)	CALCRF2CRHR1CRHR2MC4R
SCHEMBL30432123	0.86	CALCR (0.68)	CALCRF2CRHR1CRHR2TFPI
SCHEMBL30607303	0.86	CALCR (0.69)	CALCRF2CRHR1CRHR2NPY2R

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-20240350475-A1	TRIGONELLINE MITIGATES CARDIOMYOPATHY CAUSED BY SARS-COV-2 SPIKE PROTEIN UNDER OBESITY	UNIVERSITY OF SOUTH CAROLINA (US)	2024-10-24	—	—	US	disclosed