SCHEMBL10732354

SCHEMBL10732354

CC(CC(=O)O)C(=O)c1ccc(NCCCCN(C)C)c([N+](=O)[O-])c1

nearest known ligand 0.55

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ HCAR3 P49019 8/20 0.55
▸ PRSS1 P07477 4/20 0.52
▸ SMN1; SMN2 Q16637 2/20 0.51
▸ ALDH1A1 P00352 4/20 0.47
▸ NPSR1 Q6W5P4 1/20 0.47
▸ PKM P14618 2/20 0.44
▸ MAPT P10636 2/20 0.44
▸ NPC1 O15118 1/20 0.44
▸ CRHBP P24387 1/20 0.44
▸ RAB9A P51151 1/20 0.44
▸ CRHR2 Q13324 1/20 0.44
▸ BDKRB1 P46663 1/20 0.44
▸ KMT2A Q03164 2/20 0.43
▸ LMNA P02545 1/20 0.43

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
SCHEMBL10733822 0.83 PRSS1 (0.48) PRSS1SMN1; SMN2ALDH1A1MAPT
SCHEMBL2552417 0.79 MAPT (0.53) HCAR3PKMMAPTNPC1CRHBP
SCHEMBL7973678 0.78 SMN1; SMN2 (0.62) HCAR3PRSS1SMN1; SMN2ALDH1A1NPSR1
SCHEMBL28644813 0.78 KMT2A (0.58) HCAR3ALDH1A1NPSR1PKMMAPT
SCHEMBL7960520 0.77 SMN1; SMN2 (0.61) HCAR3PRSS1SMN1; SMN2ALDH1A1NPSR1
SCHEMBL10502410 0.77 HCAR3 (0.74) HCAR3ALDH1A1NPSR1MAPTKMT2A
SCHEMBL7972061 0.74 MAPT (0.75) HCAR3PRSS1SMN1; SMN2ALDH1A1NPSR1
SCHEMBL1958574 0.74 SMN1; SMN2 (0.62) HCAR3PRSS1SMN1; SMN2ALDH1A1NPSR1
SCHEMBL9725429 0.73 PKM (0.65) HCAR3PRSS1SMN1; SMN2ALDH1A1NPSR1
SCHEMBL7974178 0.73 ALDH1A1 (0.64) HCAR3PRSS1SMN1; SMN2ALDH1A1NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4699909-A CARDIOTONICS, HYPOTENSIVES AND ANTITHROMBOTICS DR. KARL THOMAE GMBH (DE) 1987-10-13 — — US disclosed
US-4616018-A CARDIOTOINC AGENTS, HYPOTENSIVES, AND ANTICOAGULANTS KARL THOMAE GMBH (DE) 1986-10-07 — — US disclosed
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