SCHEMBL7962501

SCHEMBL7962501

NCC1CCN(C(=O)NCC2CCN(C(=O)OC[C@H]3CC[C@H](COC(=O)N4CCC(CNC(=O)N5CCC(CN)CC5)CC4)CC3)CC2)CC1

nearest known ligand 0.70

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TPSAB1 Q15661 13/20 0.70
TPSD1 Q9BZJ3 13/20 0.70
TPSG1 Q9NRR2 13/20 0.70
PRSS1 P07477 3/20 0.48
F2 P00734 2/20 0.41
PLG P00747 2/20 0.41
PRSS2 P07478 2/20 0.41
PRSS3 P35030 2/20 0.41
BRD4 O60885 1/20 0.41
CYP2D6 P10635 1/20 0.40
EPHX2 P34913 1/20 0.40
KDM4E B2RXH2 1/20 0.37
PKM P14618 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
GAA P10253 1/20 0.36
ITGB3 P05106 1/20 0.36
ITGA2B P08514 1/20 0.36
F2R P25116 1/20 0.36

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
SCHEMBL7413129 0.96 TPSAB1 (0.68) TPSAB1TPSD1TPSG1PRSS1F2
SCHEMBL7420561 0.77 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1F2
SCHEMBL7483058 0.77 TPSAB1 (0.64) TPSAB1TPSD1TPSG1PLGCYP2D6
SCHEMBL7960583 0.73 TPSAB1 (0.64) TPSAB1TPSD1TPSG1PLGCYP2D6
SCHEMBL10576741 0.73 GAA (0.64) TPSAB1TPSD1TPSG1KDM4EPKM
SCHEMBL6261066 0.73 GAA (0.46) TPSAB1TPSD1TPSG1PRSS1KDM4E
SCHEMBL14827431 0.71 BRD4 (0.51) TPSAB1TPSD1TPSG1PLGBRD4
SCHEMBL6390968 0.70 GAA (0.53) TPSAB1TPSD1TPSG1PRSS1F2
SCHEMBL29233709 0.70 ALDH1A1 (0.43) TPSAB1TPSD1TPSG1PRSS1GAA
SCHEMBL8396874 0.70 TPSAB1 (0.55) TPSAB1TPSD1TPSG1EPHX2KDM4E

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-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