SCHEMBL13708336

SCHEMBL13708336

CCC(C)COc1cc2c(cc1OCC(C)C)C1(c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc31)c1cc(OCC(C)CC)c(OCC(C)CC)cc1-2

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.33
GAA P10253 1/20 0.33
TLR8 Q9NR97 1/20 0.30
PDE4A P27815 1/20 0.30
PDE4B Q07343 1/20 0.30
PDE4C Q08493 1/20 0.30
PDE4D Q08499 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
SCHEMBL680160 0.97 TLR8 (0.32) TLR8PDE4APDE4BPDE4CPDE4D
SCHEMBL12337056 0.92 POLB (0.31)
SCHEMBL14620933 0.88
SCHEMBL14219835 0.88
SCHEMBL20198336 0.84
SCHEMBL17928393 0.80
SCHEMBL14153102 0.80
SCHEMBL14461295 0.79 ALDH1A1 (0.38) ALDH1A1GAATLR8PDE4APDE4B
SCHEMBL18718107 0.79 ALDH1A1 (0.38) ALDH1A1GAATLR8PDE4APDE4B
SCHEMBL12027393 0.79 ALDH1A1 (0.38) ALDH1A1GAATLR8PDE4APDE4B

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-7592414-B2 Materials that can be structured, method for producing the same and their use MERCK PATENT GMBH (DE) 2009-09-22 US disclosed
US-7592414-B2 Materials that can be structured, method for producing the same and their use MERCK PATENT GMBH (DE) 2009-09-22 US disclosed