SCHEMBL9494095

SCHEMBL9494095

CC(=O)O[C@@H](C)COC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OC[C@H](C)OC(C)=O)cc3)cc2)cc1

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SLC1A5 Q15758 1/20 0.49
MAPT P10636 1/20 0.47
PDCD1 Q15116 1/20 0.47
CD274 Q9NZQ7 1/20 0.47
PLA2G1B P04054 1/20 0.43
ATG4B Q9Y4P1 1/20 0.43
ADRB2 P07550 8/20 0.43
ADRB1 P08588 8/20 0.43
ADRB3 P13945 8/20 0.43
ALDH1A1 P00352 2/20 0.42
TSHR P16473 1/20 0.42
KDM4E B2RXH2 2/20 0.41
LMNA P02545 1/20 0.41
PTPN1 P18031 1/20 0.41
ACHE P22303 1/20 0.40

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
SCHEMBL9513344 0.95 MAPT (0.51) MAPTPLA2G1BATG4BADRB2ADRB1
SCHEMBL16217670 0.89 MAPT (0.46) MAPTPLA2G1BATG4BADRB2ADRB1
SCHEMBL15131591 0.89 ADRB2 (0.56) MAPTPLA2G1BATG4BADRB2ADRB1
SCHEMBL17929887 0.84 PDCD1 (0.49) SLC1A5MAPTPDCD1CD274PLA2G1B
SCHEMBL14707364 0.84 PDCD1 (0.61) SLC1A5MAPTPDCD1CD274PLA2G1B
SCHEMBL17929893 0.84 PDCD1 (0.49) SLC1A5MAPTPDCD1CD274PLA2G1B
SCHEMBL3957408 0.81 ALDH1A1 (0.53) SLC1A5MAPTPLA2G1BATG4BADRB2
SCHEMBL24055108 0.81 MAPT (0.49) MAPTPLA2G1BATG4BADRB2ADRB1
SCHEMBL24841040 0.81 MAPT (0.40) MAPTPLA2G1BATG4BADRB2ADRB1
SCHEMBL17736343 0.80 PDCD1 (0.60) SLC1A5MAPTPDCD1CD274PLA2G1B

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-0386198-B1 THERMOCHROMIC MIXTURES MERCK PATENT GmbH (DE) 1993-10-13 EP disclosed
US-5188815-A Liquid crystals MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1993-02-23 US disclosed
WO-1990002161-A1 THERMOCHROMIC MIXTURES MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 1990-03-08 WO disclosed