Toluene

Toluene

SCHEMBL27745468

CC(C)(C)Oc1ccccc1Br.Cc1ccccc1

nearest known ligand 0.42

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ LMNA P02545 4/20 0.42
▸ TSHR P16473 1/20 0.42
▸ ALOX12 P18054 1/20 0.42
▸ ACHE P22303 1/20 0.42
▸ MAPT P10636 6/20 0.37
▸ L3MBTL1 Q9Y468 5/20 0.37
▸ RAB9A P51151 4/20 0.37
▸ HPGD P15428 3/20 0.37
▸ NPC1 O15118 3/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ HTR7 P34969 1/20 0.37
▸ ALDH1A1 P00352 2/20 0.37
▸ KCNH2 Q12809 1/20 0.33
▸ TDP1 Q9NUW8 3/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ LY96 Q9Y6Y9 1/20 0.32
▸ KDM4E B2RXH2 2/20 0.31
▸ HTT P42858 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
SCHEMBL4187983 0.90 HTR7 (0.42) LMNAMAPTL3MBTL1RAB9AHPGD
SCHEMBL31119916 0.90 HTR7 (0.42) LMNAMAPTL3MBTL1RAB9AHPGD
SCHEMBL25119754 0.74 L3MBTL1 (0.39) TSHRACHEMAPTL3MBTL1RAB9A
SCHEMBL29428931 0.73 CA1 (0.45) TSHRL3MBTL1ALDH1A1KCNH2TDP1
SCHEMBL3820431 0.73 CA1 (0.45) TSHRL3MBTL1ALDH1A1KCNH2TDP1
SCHEMBL12355661 0.72 CA12 (0.39) L3MBTL1HTR7ALDH1A1KCNH2KDM4E
Toluene SCHEMBL11594422 0.72 TSHR (0.58) LMNATSHRALOX12ACHEMAPT
SCHEMBL4037904 0.72 KDM4E (0.60) TSHRMAPTRAB9ANPC1CYP1A2
Toluene SCHEMBL10989418 0.71 — —
SCHEMBL1566030 0.71 KCNH2 (0.37) HTR7KCNH2HTTKMT2A

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
CN-100482629-C Para-(2-methoxyl) ethylphenol synthesis method SHANGHAI INST TECHNOLOGY (CN) 2009-04-29 — — CN disclosed
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