SCHEMBL7318697

SCHEMBL7318697

CC(C)[C@@](C#N)(CCCCC(=O)[N@@+]1(Cc2ccc([N+](=O)[O-])cc2)CCCC1C(N)=O)c1ccccc1

nearest known ligand 0.35

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
EBP Q15125 2/20 0.35
SIGMAR1 Q99720 2/20 0.35
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
EPHX1 P07099 1/20 0.33
DPP4 P27487 1/20 0.32
DPP8 Q6V1X1 1/20 0.32
DPP9 Q86TI2 1/20 0.32
DPP7 Q9UHL4 1/20 0.32
CCR5 P51681 1/20 0.31
MEN1 O00255 3/20 0.30
CACNA1B Q00975 1/20 0.30
KMT2A Q03164 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
SCHEMBL7310779 0.93 SIGMAR1 (0.38) EBPSIGMAR1ALDH1A1LMNAEPHX1
SCHEMBL7306036 0.91 EBP (0.41) EBPSIGMAR1CACNA1B
SCHEMBL7302652 0.90 EBP (0.37) EBPSIGMAR1CACNA1B
SCHEMBL7309476 0.89 EBP (0.36) EBPSIGMAR1CACNA1B
SCHEMBL7315131 0.89 EBP (0.36) EBPSIGMAR1CACNA1B
SCHEMBL7310708 0.89 EBP (0.36) EBPSIGMAR1CACNA1B
SCHEMBL7317799 0.88 EBP (0.36) EBPSIGMAR1DPP4DPP8DPP9
SCHEMBL7301603 0.88 CACNA1B (0.36) EBPSIGMAR1ALDH1A1LMNAMEN1
SCHEMBL7309172 0.87 EBP (0.35) EBPSIGMAR1CACNA1B
SCHEMBL7308644 0.86 EBP (0.35) EBPSIGMAR1CACNA1B

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
EP-1041064-A2 N-substituted alpha aminoacid amides as calcium channel modulators ELI LILLY AND COMPANY LIMITED (GB) 2000-10-04 EP disclosed
EP-0805147-A1 Novel N-substituted alpha aminoacid amides as calcium channel modulators LILLY INDUSTRIES LIMITED (GB) 1997-11-05 EP disclosed