Toluene

Toluene

SCHEMBL28731973

CC(C)C(C)(N)C#N.Cc1ccccc1

nearest known ligand 0.42

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 1/20 0.42
TSHR P16473 1/20 0.42
ALOX12 P18054 1/20 0.42
ACHE P22303 1/20 0.42
ADORA1 P30542 3/20 0.36
ADORA2A P29274 2/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPT P10636 2/20 0.36
KDM4E B2RXH2 1/20 0.36
HSD17B10 Q99714 1/20 0.36
CYP2D6 P10635 3/20 0.35
CYP1A2 P05177 2/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
CYP3A4 P08684 2/20 0.34
HPGD P15428 2/20 0.32
NPC1 O15118 1/20 0.32
POLB P06746 1/20 0.32
NFKB1 P19838 1/20 0.32
RAB9A P51151 1/20 0.32
NFKB2 Q00653 1/20 0.32

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
SCHEMBL5187948 0.78
SCHEMBL5562884 0.78
SCHEMBL812803 0.78
Toluene SCHEMBL29194644 0.77 TSHR (0.52) LMNATSHRALOX12ACHEADORA1
Hydrochloric Acid SCHEMBL11251563 0.76
Hydrochloric Acid SCHEMBL5568104 0.76
Hydrochloric Acid SCHEMBL5568587 0.76
Toluene SCHEMBL451517 0.73 ACHE (0.69) LMNATSHRALOX12ACHEHPGD
Toluene SCHEMBL27555203 0.72 TSHR (0.58) LMNATSHRALOX12ACHEADORA1
Toluene SCHEMBL28173360 0.72 TSHR (0.58) LMNATSHRALOX12ACHEADORA1

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
CN-114478314-A Synthesis method of fenoxanil 江苏长青农化股份有限公司 2022-05-13 CN claimed
CN-114478314-A Synthesis method of fenoxanil 江苏长青农化股份有限公司 2022-05-13 CN disclosed