SCHEMBL7413129

SCHEMBL7413129

NC[C@H]1CC[C@H](CNC(=O)N2CCN(C(=O)OC[C@H]3CC[C@H](COC(=O)N4CCN(C(=O)NC[C@H]5CC[C@H](CN)CC5)CC4)CC3)CC2)CC1

nearest known ligand 0.68

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TPSAB1 Q15661 16/20 0.68
TPSD1 Q9BZJ3 16/20 0.68
TPSG1 Q9NRR2 16/20 0.68
PRSS1 P07477 4/20 0.52
CYP2D6 P10635 1/20 0.41
TDP1 Q9NUW8 1/20 0.38
CNR1 P21554 1/20 0.38
F2 P00734 1/20 0.37
PLG P00747 1/20 0.37
PRSS2 P07478 1/20 0.37
PRSS3 P35030 1/20 0.37
BRD4 O60885 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
SCHEMBL7962501 0.96 TPSAB1 (0.70) TPSAB1TPSD1TPSG1PRSS1CYP2D6
SCHEMBL7420561 0.81 TPSAB1 (1.00) TPSAB1TPSD1TPSG1PRSS1F2
SCHEMBL7483058 0.81 TPSAB1 (0.64) TPSAB1TPSD1TPSG1CYP2D6TDP1
SCHEMBL7960583 0.77 TPSAB1 (0.64) TPSAB1TPSD1TPSG1CYP2D6TDP1
SCHEMBL29233709 0.71 ALDH1A1 (0.43) TPSAB1TPSD1TPSG1PRSS1
SCHEMBL8396874 0.71 TPSAB1 (0.55) TPSAB1TPSD1TPSG1TDP1CNR1
SCHEMBL6261066 0.71 GAA (0.46) TPSAB1TPSD1TPSG1PRSS1
SCHEMBL8392252 0.70 TPSAB1 (0.54) TPSAB1TPSD1TPSG1TDP1CNR1
SCHEMBL20601116 0.70 ALDH1A1 (0.46) TPSAB1TPSD1TPSG1PRSS1
SCHEMBL904551 0.68 TPSAB1 (0.41) TPSAB1TPSD1TPSG1PRSS1

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-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
EP-0782571-A1 COMPOSITIONS AND METHODS FOR TREATING MAST-CELL INFLAMMATORY CONDITION ARRIS PHARMACEUTICAL CORPORATION (US) 1997-07-09 EP disclosed
WO-1996009297-A1 COMPOSITIONS AND METHODS FOR TREATING MAST-CELL INFLAMMATORY CONDITION ARRIS PHARMACEUTICAL CORPORATION (US) 1996-03-28 WO disclosed