SCHEMBL7804871

SCHEMBL7804871

CCCCOC(=O)N1NCCC1C(=O)c1ccc(C#CCNc2ccc(C(=N)N)cc2)cc1C

nearest known ligand 0.35

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PLG P00747 1/20 0.33
PRSS1 P07477 1/20 0.33
PRSS2 P07478 1/20 0.33
PRSS3 P35030 1/20 0.33
ST14 Q9Y5Y6 1/20 0.33
NPC1 O15118 2/20 0.32
RAB9A P51151 2/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
F2 P00734 1/20 0.32
F10 P00742 1/20 0.32
PLAU P00749 1/20 0.32
PLAT P00750 1/20 0.32
CYP1A2 P05177 1/20 0.31
CYP2C9 P11712 1/20 0.31
HPGD P15428 1/20 0.31
CYP2C19 P33261 1/20 0.31

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
SCHEMBL6565111 0.88
SCHEMBL6563137 0.75 KLK5 (0.37) PLGPRSS1PRSS2PRSS3ST14
SCHEMBL7675036 0.74 F10 (0.42) PLGPRSS1PRSS2PRSS3NPC1
SCHEMBL6566092 0.71 KDM1A (0.41) PLGF2F10PLAUPLAT
SCHEMBL6565512 0.70 GAA (0.40) PRSS1F2F10PLAUHPGD
SCHEMBL6561984 0.70 MEN1 (0.40) PLGPRSS1PRSS2PRSS3ST14
SCHEMBL6561958 0.70 ACACB (0.49) PLGPRSS1PRSS2PRSS3F2
SCHEMBL6565349 0.70 F2 (0.38) PLGPRSS1PRSS2PRSS3ST14
SCHEMBL6561848 0.70 KDM1A (0.41) PLGPRSS1PRSS2PRSS3ST14
SCHEMBL6564290 0.69 ACACB (0.39) PLGNPC1RAB9AF2F10

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
EP-1140802-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM KG (DE) 2001-10-10 EP disclosed
WO-2000035859-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA KG (DE) 2000-06-22 WO disclosed