SCHEMBL9087480

SCHEMBL9087480

O=C(NCC1CCNCC1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TMPRSS11D O60235 12/20 0.57
F2 P00734 6/20 0.56
F10 P00742 4/20 0.56
PLG P00747 3/20 0.56
CHRM3 P20309 3/20 0.51
ITGB3 P05106 2/20 0.51
ITGA2B P08514 2/20 0.51
CHRM2 P08172 1/20 0.47
CHRM4 P08173 1/20 0.47
CHRM1 P11229 1/20 0.47
PRSS1 P07477 1/20 0.47
PRSS2 P07478 1/20 0.47
PRSS3 P35030 1/20 0.47

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
SCHEMBL9012310 0.90 F2 (0.55) TMPRSS11DF2F10PLGCHRM3
SCHEMBL7586431 0.90 F2 (0.69) TMPRSS11DF2F10PLGPRSS1
SCHEMBL7341166 0.86 F2 (0.53) TMPRSS11DF2F10PLGPRSS1
Trifluoroacetic Acid SCHEMBL9012341 0.86 CHRM3 (0.57) TMPRSS11DF2CHRM3ITGB3ITGA2B
SCHEMBL7341151 0.86 TMPRSS11D (0.57) TMPRSS11DF2F10PLGPRSS1
SCHEMBL9085053 0.86 TMPRSS11D (0.52) TMPRSS11DF2F10PLGPRSS1
SCHEMBL9085068 0.85 F2 (0.50) TMPRSS11DF2F10PLGPRSS1
SCHEMBL9088895 0.84 STS (0.54) TMPRSS11DF2F10PLG
SCHEMBL9087955 0.83 TMPRSS11D (0.50) TMPRSS11DF2F10PLGPRSS1
SCHEMBL9011944 0.82 TMPRSS11D (0.55) TMPRSS11DF2F10PLGPRSS1

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-5561146-A Modified guanidino and amidino thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1996-10-01 US disclosed
EP-0686642-A2 Modified guanidino and amidino thrombin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 1995-12-13 EP disclosed