SCHEMBL7334169

SCHEMBL7334169

NN=CN1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)CC1

nearest known ligand 0.53

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
F2 P00734 13/20 0.53
PRSS1 P07477 3/20 0.46
PRSS2 P07478 3/20 0.46
PRSS3 P35030 3/20 0.46
CMA1 P23946 1/20 0.43
ST14 Q9Y5Y6 3/20 0.43
F10 P00742 2/20 0.43
PLG P00747 2/20 0.43
PLAU P00749 1/20 0.43
TMPRSS11D O60235 1/20 0.41
FKBP1A P62942 1/20 0.41

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
SCHEMBL9075667 0.95 F2 (0.50) F2PRSS1PRSS2PRSS3CMA1
SCHEMBL9076059 0.93 CMA1 (0.48) F2PRSS1PRSS2PRSS3CMA1
SCHEMBL9073832 0.91 F2 (0.54) F2PRSS1PRSS2PRSS3CMA1
SCHEMBL7346760 0.91 F2 (0.54) F2PRSS1PRSS2PRSS3CMA1
SCHEMBL9073529 0.91 F2 (0.46) F2PRSS1PRSS2PRSS3CMA1
SCHEMBL9075674 0.91 F2 (0.51) F2PRSS1PRSS2PRSS3PLAU
SCHEMBL9076469 0.91 F2 (0.51) F2PRSS1PRSS2PRSS3PLAU
SCHEMBL7341166 0.90 F2 (0.53) F2PRSS1PRSS2PRSS3F10
SCHEMBL7338554 0.90 F2 (0.53) F2PRSS1PRSS2PRSS3F10
SCHEMBL20872338 0.89 F2 (0.45) F2PRSS1

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-5583146-A Heterocyclic thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1996-12-10 US claimed
EP-0601459-A2 Sulfonamido heterocyclic thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1994-06-15 EP claimed
US-5583146-A Heterocyclic thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1996-12-10 US disclosed
EP-0601459-A2 Sulfonamido heterocyclic thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1994-06-15 EP disclosed