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SCHEMBL31182780

SCHEMBL31182780

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C

nearest known ligand 0.67

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ C5AR1 P21730 1/20 0.66
▸ CXCR4 P61073 4/20 0.65
▸ GLP1R P43220 12/20 0.64
▸ GIPR P48546 6/20 0.64
▸ NPY1R P25929 1/20 0.64
▸ NPY2R P49146 1/20 0.64
▸ NPY4R P50391 1/20 0.64
▸ NPY5R Q15761 1/20 0.64
▸ GCGR P47871 3/20 0.63
▸ MC4R P32245 1/20 0.63
▸ MC5R P33032 1/20 0.63
▸ MC3R P41968 1/20 0.63
▸ MC1R Q01726 1/20 0.63

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL29351718 0.91 NPY1R (0.71) C5AR1CXCR4GLP1RGIPRNPY1R
SCHEMBL29625324 0.91 CXCR4 (0.63) CXCR4GLP1RGCGR
SCHEMBL30843901 0.91 GLP1R (0.65) CXCR4GLP1RGIPRNPY1RNPY2R
SCHEMBL30432147 0.91 C5AR1 (0.63) C5AR1CXCR4GLP1RGIPRNPY1R
SCHEMBL29874649 0.89 MC4R (0.69) C5AR1CXCR4GLP1RNPY1RNPY2R
SCHEMBL30666381 0.89 CALCA (0.65) CXCR4GLP1RGIPRNPY1RNPY2R
SCHEMBL30658215 0.89 NPY1R (0.72) C5AR1CXCR4GLP1RNPY1RNPY2R
SCHEMBL31182610 0.89 NPY2R (0.75) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29763090 0.89 GLP1R (0.61) C5AR1CXCR4GLP1RGIPR
SCHEMBL29762984 0.89 GLP1R (0.61) C5AR1CXCR4GLP1RGIPR

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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