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SCHEMBL31182830

SCHEMBL31182830

CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=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](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

nearest known ligand 0.72

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CALCR P30988 5/20 0.72
▸ CRHR1 P34998 1/20 0.66
▸ CRHR2 Q13324 1/20 0.66
▸ NMBR P28336 1/20 0.62
▸ GRPR P30550 1/20 0.62
▸ GLP1R P43220 4/20 0.60
▸ GCGR P47871 3/20 0.60
▸ RAMP3 O60896 1/20 0.60
▸ HCRTR1 O43613 1/20 0.60
▸ HCRTR2 O43614 1/20 0.60
▸ F2 P00734 1/20 0.59
▸ NPY2R P49146 4/20 0.59
▸ NPY4R P50391 4/20 0.59
▸ NPY5R Q15761 4/20 0.59
▸ NPY1R P25929 3/20 0.59

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
SCHEMBL29767110 0.91 CALCR (0.82) CALCRCRHR1CRHR2GLP1RHCRTR1
SCHEMBL30432942 0.90 CALCR (0.68) CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL31182483 0.90 CALCR (0.71) CALCRCRHR1CRHR2GLP1RHCRTR1
SCHEMBL30932076 0.89 CALCR (0.82) CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL30883250 0.89 CALCR (0.68) CALCRCRHR1CRHR2NMBRGRPR
SCHEMBL30658211 0.89 CALCR (0.71) CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL31182553 0.89 CALCR (0.79) CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL30432185 0.88 CALCR (0.65) CALCRCRHR1CRHR2NMBRGRPR
SCHEMBL30434989 0.88 CALCR (0.75) CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL30658236 0.87 CALCR (0.70) CALCRCRHR1CRHR2RAMP3HCRTR1

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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