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SCHEMBL31182773

SCHEMBL31182773

CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

nearest known ligand 0.69

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ CALCR P30988 4/20 0.66
▸ MAPK8 P45983 1/20 0.62
▸ MAPK9 P45984 1/20 0.62
▸ MAPK10 P53779 1/20 0.62
▸ NPY2R P49146 8/20 0.60
▸ NPY4R P50391 8/20 0.60
▸ NPY5R Q15761 8/20 0.60
▸ NPY1R P25929 6/20 0.60
▸ KEAP1 Q14145 1/20 0.59
▸ HCRTR1 O43613 1/20 0.58
▸ HCRTR2 O43614 1/20 0.58
▸ OPRD1 P41143 3/20 0.58
▸ OPRM1 P35372 2/20 0.57
▸ OPRK1 P41145 2/20 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
SCHEMBL31182878 0.91 CALCR (0.70) CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL31182798 0.91 CALCR (0.64) CALCRMAPK8MAPK9MAPK10NPY2R
SCHEMBL30567772 0.90 CALCR (0.74) CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL29868039 0.90 CALCR (0.70) CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL31683251 0.89 OPRD1 (0.60) CALCRMAPK8MAPK9MAPK10KEAP1
SCHEMBL30495668 0.89 CALCR (0.74) CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL30435444 0.89 OPRD1 (0.67) CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL31182573 0.89 CALCR (0.66) CALCRMAPK8MAPK9MAPK10NPY2R
SCHEMBL30358154 0.89 CALCR (0.64) CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL30607467 0.89 CALCR (0.64) CALCRMAPK8MAPK9MAPK10NPY2R

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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