SCHEMBL8896083

SCHEMBL8896083

COC(=O)CCc1ccc([N+]2(OC(C)=O)CCN(c3ccc4c(c3)CCNC4)C2=O)cc1

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ASIC3 Q9UHC3 1/20 0.34
HTR6 P50406 4/20 0.32
F10 P00742 3/20 0.32
HRH3 Q9Y5N1 1/20 0.31
PARP1 P09874 1/20 0.30
PARP2 Q9UGN5 1/20 0.30
PARP3 Q9Y6F1 1/20 0.30
ROCK2 O75116 1/20 0.30
ITGB3 P05106 1/20 0.30
ITGA2B P08514 1/20 0.30
PLAU P00749 1/20 0.30

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
SCHEMBL8895874 0.84 ASIC3 (0.35) ASIC3HTR6F10HRH3ROCK2
SCHEMBL8563370 0.81 ASIC3 (0.40) ASIC3HTR6F10HRH3PARP1
Acetic Acid SCHEMBL8895876 0.81 ASIC3 (0.38) ASIC3HTR6F10HRH3PARP1
SCHEMBL8561653 0.80 ASIC3 (0.35) ASIC3HTR6HRH3ROCK2
SCHEMBL8985729 0.77 ASIC3 (0.37) ASIC3HTR6HRH3PARP1PARP2
SCHEMBL8559578 0.75 HTR6 (0.42) HTR6HRH3
Hydrochloric Acid SCHEMBL8566255 0.74 HTR6 (0.41) HTR6HRH3
SCHEMBL19642967 0.74 PLAU (0.49) ASIC3HTR6ROCK2PLAU
SCHEMBL8564139 0.70 PTGER1 (0.35) ASIC3HTR6F10PARP1PARP2
Hydrochloric Acid SCHEMBL8567567 0.70 PTGER1 (0.36) ASIC3HTR6F10PARP1PARP2

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-5612335-A ANTICOAGULANTS; COMBATING/PREVENTING DISEASES WHERE CELL AGGREGATES OCCUR OR CELL-MATRIX INTERACTIONS PLAY A PART KARL THOMAE GMBH (DE) 1997-03-18 US disclosed