SCHEMBL7425638

SCHEMBL7425638

N=C(N)N1CCC(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCN(C(=N)N)CC5)CC4)CCC3)CC2)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TPSAB1 Q15661 20/20 1.00
TPSD1 Q9BZJ3 20/20 1.00
TPSG1 Q9NRR2 20/20 1.00
PRSS1 P07477 8/20 0.62
PRSS2 P07478 7/20 0.62
PRSS3 P35030 7/20 0.62
F2 P00734 6/20 0.62
PLG P00747 2/20 0.58

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
SCHEMBL7962399 0.88 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7447251 0.85 TPSAB1 (0.73) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7420671 0.82 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7958531 0.79 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7481954 0.78 TPSAB1 (0.80) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7448443 0.76 TPSAB1 (0.94) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7426001 0.75 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7424637 0.74 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7421921 0.74 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1PRSS2
SCHEMBL7418203 0.73 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1PRSS2

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-0782571-A1 COMPOSITIONS AND METHODS FOR TREATING MAST-CELL INFLAMMATORY CONDITION ARRIS PHARMACEUTICAL CORPORATION (US) 1997-07-09 EP claimed
WO-1996009297-A1 COMPOSITIONS AND METHODS FOR TREATING MAST-CELL INFLAMMATORY CONDITION ARRIS PHARMACEUTICAL CORPORATION (US) 1996-03-28 WO claimed
US-6211228-B1 COMPOUNDS WITH AMINO, GUANIDINO AND AMIDINO HETEROCYCLIC COMPOUNDS AXYS PHARMACEUTICALS, INC 2001-04-03 US disclosed
US-6022969-A Compositions and methods for treating mast-cell mediated conditions AXYS PHARMACEUTICALS, INC. (US) 2000-02-08 US disclosed