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SCHEMBL31182465

SCHEMBL31182465

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)O)C(C)(C)C

nearest known ligand 0.64

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CALCR P30988 4/20 0.62
▸ GLP1R P43220 6/20 0.60
▸ GCGR P47871 5/20 0.60
▸ GIPR P48546 5/20 0.60
▸ KEAP1 Q14145 1/20 0.59
▸ CRHR1 P34998 1/20 0.58
▸ CRHR2 Q13324 1/20 0.58
▸ APLNR P35414 2/20 0.58
▸ NPY2R P49146 4/20 0.57
▸ NPY4R P50391 4/20 0.57
▸ NPY5R Q15761 4/20 0.57
▸ NPY1R P25929 3/20 0.57
▸ RAMP3 O60896 1/20 0.57

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
SCHEMBL30658223 0.93 CALCR (0.65) CALCRGLP1RGCGRGIPRKEAP1
SCHEMBL30658369 0.92 CALCR (0.66) CALCRGLP1RGCGRGIPRKEAP1
SCHEMBL30658206 0.91 CALCR (0.68) CALCRGLP1RGCGRGIPRCRHR1
SCHEMBL30658314 0.89 CALCR (0.72) CALCRGLP1RGCGRGIPRKEAP1
SCHEMBL30432255 0.87 CALCR (0.67) CALCRGLP1RGCGRGIPRKEAP1
SCHEMBL30576904 0.87 CALCR (0.64) CALCRGLP1RGCGRGIPRKEAP1
SCHEMBL30436207 0.87 CALCR (0.59) CALCRGLP1RGCGRGIPRKEAP1
SCHEMBL31182776 0.86 NPY2R (0.64) CALCRGLP1RCRHR1CRHR2NPY2R
SCHEMBL31182812 0.86 NPY2R (0.65) CALCRGLP1RNPY2RNPY4RNPY5R
SCHEMBL31182500 0.86 CALCR (0.72) CALCRGLP1RCRHR1CRHR2APLNR

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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