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SCHEMBL31182803

SCHEMBL31182803

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)C(C)C

nearest known ligand 0.71

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ CALCR P30988 6/20 0.71
▸ MAPK8 P45983 1/20 0.64
▸ MAPK9 P45984 1/20 0.64
▸ MAPK10 P53779 1/20 0.64
▸ HCRTR1 O43613 1/20 0.63
▸ HCRTR2 O43614 1/20 0.63
▸ CRHR1 P34998 1/20 0.60
▸ CRHR2 Q13324 1/20 0.60
▸ F2 P00734 4/20 0.59
▸ CCKBR P32239 2/20 0.58
▸ GLP1R P43220 2/20 0.58
▸ KDM1A O60341 1/20 0.56
▸ NPY1R P25929 1/20 0.56
▸ NPY2R P49146 1/20 0.56
▸ NPY4R P50391 1/20 0.56
▸ NPY5R Q15761 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
SCHEMBL31182933 0.93 CALCR (0.68) CALCRMAPK8MAPK9MAPK10HCRTR1
SCHEMBL31182872 0.90 CALCR (0.73) CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL29649209 0.89 CALCR (0.67) CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL30431804 0.89 MAPK8 (0.66) CALCRMAPK8MAPK9MAPK10HCRTR1
SCHEMBL31182860 0.89 CALCR (0.77) CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL31182874 0.89 MAPK8 (0.66) CALCRMAPK8MAPK9MAPK10HCRTR1
SCHEMBL30945136 0.88 CALCR (0.69) CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL30436859 0.88 CALCR (0.61) CALCRMAPK8MAPK9MAPK10HCRTR1
SCHEMBL31295724 0.88 CALCR (0.66) CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL30658355 0.88 GLP1R (0.67) CALCRHCRTR1HCRTR2CCKBRGLP1R

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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