SCHEMBL9002874

SCHEMBL9002874

CCCCN(CCC(=O)O)C(=O)[C@H](CC(=O)NCC1CN(C(=N)N)CCO1)NC(=O)OCc1ccccc1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
F2 P00734 1/20 0.40
PRSS1 P07477 1/20 0.40
CYP1A2 P05177 1/20 0.40
SIRT2 Q8IXJ6 7/20 0.39
ITGB3 P05106 1/20 0.39
ITGA2B P08514 1/20 0.39
BCHE P06276 1/20 0.38
ACHE P22303 1/20 0.38
CTSS P25774 3/20 0.38
CTSL P07711 1/20 0.38
SIRT1 Q96EB6 5/20 0.38
TPSAB1 Q15661 1/20 0.38
TPSD1 Q9BZJ3 1/20 0.38
TPSG1 Q9NRR2 1/20 0.38
CCKBR P32239 1/20 0.37
SIRT3 Q9NTG7 3/20 0.37
CASP1 P29466 1/20 0.36
CTSB P07858 2/20 0.36
CTSK P43235 2/20 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
SCHEMBL9002766 0.95 BCHE (0.40) F2PRSS1CYP1A2SIRT2ITGB3
SCHEMBL9002812 0.94 F2 (0.40) F2PRSS1CYP1A2SIRT2ITGB3
Hydrochloric Acid SCHEMBL9002721 0.94 BCHE (0.40) F2PRSS1CYP1A2SIRT2ITGB3
Hydrochloric Acid SCHEMBL9003079 0.94 F2 (0.40) F2PRSS1CYP1A2SIRT2ITGB3
SCHEMBL9003152 0.88 CYP1A2 (0.42) F2PRSS1CYP1A2ITGB3ITGA2B
SCHEMBL7393199 0.87 CYP1A2 (0.39) CYP1A2SIRT2BCHEACHECTSS
SCHEMBL9003062 0.87 F2 (0.44) F2PRSS1SIRT2ITGB3ITGA2B
SCHEMBL7393197 0.85 SIRT2 (0.38) SIRT2ITGB3ITGA2BBCHEACHE
SCHEMBL9002966 0.84 CYP1A2 (0.42) F2PRSS1CYP1A2ITGB3ITGA2B
SCHEMBL9003140 0.84 BCHE (0.43) F2PRSS1CYP1A2SIRT2BCHE

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5559232-A ANTICOAGULANTS HOFFMANN-LA ROCHE INC. (US) 1996-09-24 US disclosed