SCHEMBL31182935

CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C

nearest known ligand 0.68

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	TFPI	P10646	1/20	0.62

▸	GLP1R	P43220	7/20	0.60

▸	GCGR	P47871	1/20	0.60

▸	GIPR	P48546	1/20	0.60

▸	IL23R	Q5VWK5	1/20	0.59

▸	CCKBR	P32239	1/20	0.59

▸	CRHR1	P34998	1/20	0.59

▸	CRHR2	Q13324	1/20	0.59

▸	VIPR1	P32241	1/20	0.58

▸	CALCR	P30988	3/20	0.58

▸	BACE1	P56817	1/20	0.56

▸	NR3C1	P04150	1/20	0.56

▸	ECE1	P42892	1/20	0.56

▸	MUS81	Q96NY9	1/20	0.56

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
SCHEMBL31182918	0.96	TFPI (0.64)	TFPIGLP1RGCGRGIPRIL23R
SCHEMBL29609357	0.95	TFPI (0.64)	TFPIGLP1RGCGRGIPRIL23R
SCHEMBL31000935	0.93	TFPI (0.65)	TFPIGLP1RVIPR1
SCHEMBL29373682	0.92	TFPI (0.68)	TFPIGLP1RVIPR1BACE1NR3C1
SCHEMBL29811053	0.92	IL23R (0.59)	TFPIGLP1RGCGRGIPRIL23R
SCHEMBL30903291	0.92	TFPI (0.63)	TFPIGLP1RGCGRGIPRIL23R
SCHEMBL30721553	0.91	TFPI (0.66)	TFPIGLP1RVIPR1BACE1NR3C1
SCHEMBL30120636	0.91	TFPI (0.66)	TFPIGLP1RVIPR1BACE1NR3C1
SCHEMBL31182821	0.91	BACE1 (0.57)	TFPIGLP1RGCGRGIPRIL23R
SCHEMBL31182838	0.91	TFPI (0.60)	TFPIGLP1RGCGRGIPRIL23R

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