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SCHEMBL31182650

SCHEMBL31182650

CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C

nearest known ligand 0.67

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CALCR P30988 3/20 0.61
▸ VIPR1 P32241 3/20 0.58
▸ VIPR2 P41587 2/20 0.58
▸ GLP1R P43220 4/20 0.57
▸ CCKBR P32239 1/20 0.57
▸ NPY2R P49146 4/20 0.57
▸ NPY4R P50391 4/20 0.57
▸ NPY5R Q15761 4/20 0.57
▸ NPY1R P25929 3/20 0.57
▸ MAPK8 P45983 1/20 0.56
▸ MAPK9 P45984 1/20 0.56
▸ MAPK10 P53779 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.

Compoundsimilaritytop predictedshared targets
SCHEMBL30618036 0.92 CALCR (0.62) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL30618033 0.92 CALCR (0.62) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL30618026 0.92 CALCR (0.62) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL30618031 0.92 CALCR (0.62) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL30618028 0.91 CALCR (0.61) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL30495695 0.91 KEAP1 (0.61) GLP1RCCKBR
SCHEMBL30618032 0.90 CALCR (0.59) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL30618035 0.90 MAPK8 (0.61) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL31182681 0.89 VIPR1 (0.63) CALCRVIPR1VIPR2GLP1RCCKBR
SCHEMBL29679016 0.88 MAPK8 (0.57) VIPR1VIPR2GLP1RNPY2RNPY4R

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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