SCHEMBL30826538

SCHEMBL30826538

O=C(C[C@H](NC(=O)C1CCNCC1)C(=O)OCc1ccccc1)OCc1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TMPRSS15 P98073 1/20 0.46
F10 P00742 1/20 0.46
NMT1 P30419 1/20 0.43
ITGB3 P05106 5/20 0.43
ITGA2B P08514 5/20 0.43
S1PR1 P21453 1/20 0.43
ITGAV P06756 1/20 0.43
MMP9 P14780 1/20 0.43
CCKBR P32239 1/20 0.42
LMNA P02545 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
KLK7 P49862 1/20 0.42
KLK5 Q9Y337 1/20 0.42
USP2 O75604 1/20 0.42
ALDH1A1 P00352 1/20 0.42
HPGD P15428 1/20 0.42
CASP1 P29466 1/20 0.42
GHSR Q92847 1/20 0.41

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
SCHEMBL25491972 0.92 S1PR1 (0.49) TMPRSS15S1PR1MMP9LMNATDP1
SCHEMBL5118218 0.83 LMNA (0.49) S1PR1LMNATDP1ALDH1A1
SCHEMBL5113817 0.81 MEN1 (0.48) MMP9LMNATDP1ALDH1A1
SCHEMBL28709501 0.78 ALDH1A1 (0.53) MMP9TDP1KLK7KLK5ALDH1A1
SCHEMBL14177313 0.78 ALDH1A1 (0.53) MMP9KLK7KLK5ALDH1A1CASP1
SCHEMBL6990743 0.78 CASP3 (0.46) TMPRSS15LMNATDP1CASP1
SCHEMBL9682051 0.77 MBTPS1 (0.50) MMP9KLK7KLK5ALDH1A1CASP1
SCHEMBL13033926 0.77 LMNA (0.56) LMNATDP1ALDH1A1
SCHEMBL9312398 0.77 CASP1 (0.60) ALDH1A1CASP1
SCHEMBL8765627 0.77 CASP1 (0.60) ALDH1A1CASP1

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-112105604-B Novel compounds exhibiting intestinal peptidase inhibitory activity 株式会社LG化学 2024-01-09 CN disclosed