SCHEMBL3119

SCHEMBL3119

COC(=O)[C@H](C)N(Cc1ccc(-c2ccccc2C#N)cc1)C1CCCCC1

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
OXTR P30559 2/20 0.46
AVPR1A P37288 2/20 0.46
NR1H4 Q96RI1 9/20 0.42
ITGB1 P05556 1/20 0.41
ITGA4 P13612 1/20 0.41
ADAM17 P78536 1/20 0.40
LTB4R2 Q9NPC1 1/20 0.39
GPR119 Q8TDV5 1/20 0.39
MME P08473 1/20 0.39
SRC P12931 2/20 0.39
FFAR1 O14842 1/20 0.39
AKR1B1 P15121 1/20 0.39
PTPN1 P18031 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
SCHEMBL14998792 0.78 AGTR1 (0.44) OXTRAVPR1AITGB1ITGA4ADAM17
SCHEMBL2181 0.76 AGTR1 (0.47) OXTRAVPR1AITGB1ITGA4LTB4R2
SCHEMBL2918 0.75 AGTR1 (0.40) OXTRAVPR1AITGB1ITGA4LTB4R2
SCHEMBL2630 0.75 AGTR1 (0.40) OXTRAVPR1AITGB1ITGA4LTB4R2
SCHEMBL2628 0.74 LTB4R2 (0.54) LTB4R2MMEFFAR1AKR1B1
SCHEMBL2629 0.74 LTB4R2 (0.54) LTB4R2MMEFFAR1AKR1B1
SCHEMBL1970 0.74 LTB4R2 (0.51) LTB4R2MMEFFAR1AKR1B1
SCHEMBL10050910 0.73 MME (0.41) OXTRAVPR1AITGB1ITGA4MME
SCHEMBL2432 0.73 MYC (0.45) OXTRAVPR1AITGB1ITGA4ADAM17
SCHEMBL2174 0.73 MYC (0.45) OXTRAVPR1AITGB1ITGA4ADAM17

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5965592-A HYPOTENSIVE AGENTS NOVARTIS CORPORATION (US) 1999-10-12 US disclosed
EP-0443983-B1 Acyl compounds CIBA GEIGY AG (CH) 1996-02-28 EP disclosed
US-5399578-A Hypotensive; valsartan; high blood pressure and cardiac insufficiency CIBA-GEIGY CORP (US) 1995-03-21 US disclosed
EP-0443983-A1 Acyl compounds CIBA-GEIGY AG (CH) 1991-08-28 EP disclosed