SCHEMBL3100

SCHEMBL3100

CCCCC(=O)N(CCCOC)Cc1ccc(-c2ccccc2)c(-c2nnn[nH]2)c1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 7/20 0.46
LTB4R2 Q9NPC1 8/20 0.43
AGTR2 P50052 1/20 0.40
MLNR O43193 2/20 0.40
HDAC3 O15379 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
NCOR2 Q9Y618 1/20 0.39
PTGDR2 Q9Y5Y4 3/20 0.39
CYP2C8 P10632 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
ABCB11 O95342 1/20 0.38
GP6 Q9HCN6 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
SCHEMBL2533 0.90 AGTR1 (0.47) AGTR1LTB4R2AGTR2HDAC3HDAC1
SCHEMBL7279632 0.90 AGTR1 (0.52) AGTR1LTB4R2AGTR2MLNRHDAC3
SCHEMBL3031 0.86 AGTR1 (0.45) AGTR1LTB4R2HDAC3HDAC1HDAC2
SCHEMBL3115 0.85 AGTR1 (0.53) AGTR1LTB4R2AGTR2ABCB11GP6
SCHEMBL2113 0.84 AGTR1 (0.46) AGTR1LTB4R2PTGDR2ABCB11GP6
SCHEMBL2759 0.84 AGTR1 (0.52) AGTR1LTB4R2AGTR2MLNRABCB11
SCHEMBL2530 0.83 AGTR1 (0.44) AGTR1LTB4R2AGTR2PTGDR2ABCB11
SCHEMBL2453 0.83 AGTR1 (0.51) AGTR1LTB4R2AGTR2ABCB11GP6
SCHEMBL2327 0.82 AGTR1 (0.51) AGTR1LTB4R2AGTR2ABCB11GP6
SCHEMBL2789 0.82 AGTR1 (0.55) AGTR1LTB4R2AGTR2HDAC3HDAC1

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-5399578-A Hypotensive; valsartan; high blood pressure and cardiac insufficiency CIBA-GEIGY CORP (US) 1995-03-21 US disclosed