SCHEMBL8129753

SCHEMBL8129753

COc1cccc(CN[C@@H](CCCNC(=N)N)C(=O)N(CC(=O)O)C(=O)C(c2ccccc2)c2ccccc2)c1

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ BCHE P06276 1/20 0.40
▸ POLB P06746 1/20 0.40
▸ NR3C2 P08235 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ ALDH1A1 P00352 2/20 0.39
▸ HTT P42858 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ CASR P41180 1/20 0.39
▸ MTNR1A P48039 2/20 0.39
▸ MTNR1B P49286 2/20 0.39
▸ TDP1 Q9NUW8 1/20 0.38
▸ KDM4E B2RXH2 1/20 0.38
▸ USP2 O75604 1/20 0.38
▸ HPGD P15428 1/20 0.38
▸ CTSD P07339 1/20 0.38

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
SCHEMBL8127573 0.93 MTNR1A (0.42) MTNR1AMTNR1B
SCHEMBL8122078 0.91 CASR (0.44) ALDH1A1CASRTDP1
SCHEMBL8122083 0.88 NPY1R (0.40) —
SCHEMBL8119335 0.87 TRPV1 (0.41) POLBMTNR1AMTNR1B
SCHEMBL8127804 0.87 GAA (0.41) ALDH1A1SMN1; SMN2KDM4E
SCHEMBL8120019 0.85 ITGB3 (0.41) ALDH1A1SMN1; SMN2CASRTDP1KDM4E
SCHEMBL4651881 0.84 CTSD (0.43) BCHEPOLBL3MBTL1ALDH1A1HTT
SCHEMBL8120923 0.84 NPY1R (0.39) —
SCHEMBL8112524 0.84 KMT2A (0.47) BCHEPOLBL3MBTL1ALDH1A1HTT
SCHEMBL8126974 0.83 ASAH1 (0.41) ALDH1A1

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
EP-0680469-B1 AMINOACID DERIVATES, MEDICAMENTS CONTAINING THESE COMPOUNDS AND PROCESS FOR PREPARING THE SAME BOEHRINGER INGELHEIM PHARMA (DE) 2000-04-26 — — EP disclosed
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