Toluene

Toluene

SCHEMBL9720129

COC(C)OC.Cc1ccccc1.NCC=O

nearest known ligand 0.39

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Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LMNA P02545 2/20 0.39
TSHR P16473 1/20 0.39
ALOX12 P18054 1/20 0.39
ACHE P22303 1/20 0.39
TAAR1 Q96RJ0 4/20 0.34
PKM P14618 1/20 0.34
KIF11 P52732 2/20 0.33
KMT2A Q03164 3/20 0.33
MEN1 O00255 2/20 0.33
TACR1 P25103 1/20 0.32
KEAP1 Q14145 1/20 0.32
NFE2L2 Q16236 1/20 0.32
ALDH1A1 P00352 1/20 0.32
POLB P06746 1/20 0.32
NPC1 O15118 2/20 0.31
RAB9A P51151 2/20 0.31
AOC3 Q16853 2/20 0.31
ATM Q13315 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
Toluene SCHEMBL3456475 0.82 ACHE (0.58) LMNATSHRALOX12ACHEPKM
SCHEMBL215145 0.80
Hydrochloric Acid SCHEMBL10834718 0.78
Toluene SCHEMBL3455474 0.76 LMNA (0.44) LMNATSHRALOX12ACHEPKM
Phenylacetaldehyde SCHEMBL217860 0.76 TAAR1 (0.43) TSHRTAAR1KMT2AMEN1
P-Xylene SCHEMBL406649 0.73 KMT2A (0.42) LMNAACHEPKMKIF11KMT2A
Toluene SCHEMBL4171207 0.71 ACHE (0.61) LMNATSHRALOX12ACHEPKM
Benzaldehyde SCHEMBL432383 0.71 ALDH1A1 (0.61) LMNATSHRKMT2AALDH1A1
Toluene SCHEMBL9720131 0.71 LMNA (0.48) LMNATSHRALOX12ACHETAAR1
Toluene SCHEMBL27263598 0.71 LMNA (0.48) LMNATSHRALOX12ACHETAAR1

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
US-5153196-A Administering for reduction of neurotransmission in nervous system disorders ELI LILLY AND COMPANY (US) 1992-10-06 US disclosed