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SCHEMBL9314822

SCHEMBL9314822

CCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC(F)(F)F)CC2)CC1

nearest known ligand 0.36

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ TLR4 O00206 2/20 0.36
▸ CYP1A2 P05177 1/20 0.32
▸ CYP2C9 P11712 1/20 0.31

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
SCHEMBL8941536 1.00 TLR4 (0.36) TLR4CYP1A2CYP2C9
SCHEMBL9313327 0.88 CYP1A2 (0.48) CYP1A2CYP2C9
SCHEMBL9313276 0.87 — —
SCHEMBL9313701 0.86 CYP1A2 (0.42) CYP1A2CYP2C9
SCHEMBL17147738 0.86 CYP1A2 (0.42) CYP1A2CYP2C9
SCHEMBL7794135 0.86 CYP1A2 (0.38) TLR4CYP1A2CYP2C9
SCHEMBL7794136 0.86 CYP1A2 (0.38) TLR4CYP1A2CYP2C9
SCHEMBL7794133 0.86 CYP1A2 (0.38) TLR4CYP1A2CYP2C9
SCHEMBL9314539 0.84 CYP1A2 (0.41) CYP1A2CYP2C9
SCHEMBL9313553 0.84 CYP1A2 (0.41) CYP1A2CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0425622-B1 MESOGENIC COMPOUNDS MERCK PATENT GMBH (DE) 1994-10-12 — — EP disclosed
US-5308537-A Unsaturated liquid crystal compounds containing trifluoromethyl groups MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1994-05-03 — — US disclosed
WO-1990013610-A1 MESOGENIC COMPOUNDS MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 1990-11-15 — — WO disclosed