SCHEMBL30812404

SCHEMBL30812404

CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ C5AR1 P21730 2/20 0.61
▸ IL23R Q5VWK5 1/20 0.58
▸ CXCR4 P61073 3/20 0.57
▸ MC4R P32245 2/20 0.55
▸ MC5R P33032 2/20 0.55
▸ MC3R P41968 2/20 0.55
▸ MC1R Q01726 2/20 0.55
▸ OPRD1 P41143 2/20 0.55
▸ CCKBR P32239 2/20 0.55
▸ CCKAR P32238 1/20 0.55
▸ NTSR2 O95665 1/20 0.55
▸ NTSR1 P30989 1/20 0.55
▸ SORT1 Q99523 1/20 0.55
▸ OPRM1 P35372 1/20 0.55
▸ AGTR1 P30556 1/20 0.54
▸ AGTR2 P50052 1/20 0.54
▸ DPP3 Q9NY33 1/20 0.54
▸ NMBR P28336 1/20 0.53
▸ GRPR P30550 1/20 0.53
▸ NPY1R P25929 1/20 0.53

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
SCHEMBL30812405 0.92 IL23R (0.62) C5AR1IL23RCXCR4MC4RMC5R
SCHEMBL29725113 0.87 IL23R (0.62) C5AR1IL23RCXCR4MC4RMC5R
SCHEMBL29461565 0.87 IL23R (0.63) C5AR1IL23RCXCR4CCKBRNPY1R
SCHEMBL31278597 0.86 CCKBR (0.58) C5AR1CXCR4OPRD1CCKBRCCKAR
SCHEMBL30903280 0.86 CCKBR (0.58) C5AR1IL23ROPRD1CCKBRCCKAR
SCHEMBL30600981 0.85 NPY1R (0.60) C5AR1CXCR4NPY1RNPY2RNPY4R
SCHEMBL30518053 0.85 C5AR1 (0.65) C5AR1OPRD1CCKBRNTSR2NTSR1
SCHEMBL30518127 0.85 NTSR2 (0.69) NTSR2NTSR1SORT1OPRM1DPP3
SCHEMBL30903272 0.85 NPY1R (0.60) C5AR1IL23RMC4RMC5RMC3R
SCHEMBL30973980 0.84 DPP3 (0.58) CXCR4CCKBRDPP3

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
CN-117298113-A Application of tenapanol and liposome targeted M2 macrophage thereof in antitumor drugs 东南大学 2023-12-29 — — CN claimed
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