SCHEMBL6561857

SCHEMBL6561857

N=C(N)c1ccc(NCC#Cc2oc(C(=O)N3CCCC3)cc2Br)cc1

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
F2 P00734 9/20 0.43
TPSAB1 Q15661 6/20 0.41
TPSD1 Q9BZJ3 6/20 0.41
TPSG1 Q9NRR2 6/20 0.41
F10 P00742 6/20 0.39
PRSS1 P07477 4/20 0.39
NPC1 O15118 2/20 0.39
ALDH1A1 P00352 2/20 0.39
RAB9A P51151 2/20 0.39
LMNA P02545 1/20 0.38
MAPT P10636 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
PRSS2 P07478 1/20 0.38
PRSS3 P35030 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
SCHEMBL6566003 0.86 F2 (0.37) F2F10PRSS1NPC1ALDH1A1
SCHEMBL6563675 0.78 F10 (0.47) F10PRSS1ALDH1A1SMN1; SMN2
SCHEMBL6563450 0.77 F10 (0.48) F2F10PRSS1NPC1ALDH1A1
SCHEMBL6563662 0.77 F10 (0.41) F2F10PRSS1PRSS2PRSS3
SCHEMBL6565941 0.76 F10 (0.47) F10PRSS1ALDH1A1
SCHEMBL7671074 0.76 F10 (0.43) F2F10PRSS1ALDH1A1PRSS2
SCHEMBL6561958 0.75 ACACB (0.49) F2F10PRSS1PRSS2PRSS3
SCHEMBL6563220 0.75 HPGD (0.44) F10PRSS1LMNA
SCHEMBL6565351 0.74 F10 (0.44) F2F10PRSS1PRSS2PRSS3
SCHEMBL6563597 0.72 F10 (0.38) F2F10PRSS1PRSS2PRSS3

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
EP-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed
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