Toluene

Toluene

SCHEMBL8434612

CC(C)=O.Cc1ccccc1.NCCC1CCCCC1(CCN)CCN

nearest known ligand 0.38

Full drug profile on Sugi Atlas →

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CHRM2 P08172 1/20 0.33
CHRM1 P11229 1/20 0.33
CHRM3 P20309 1/20 0.33
MAOB P27338 1/20 0.33
MAPK1 P28482 1/20 0.33
SLC6A2 P23975 4/20 0.32
SLC6A4 P31645 4/20 0.32
KDM4E B2RXH2 2/20 0.32
ATM Q13315 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
OPRM1 P35372 2/20 0.32
OPRD1 P41143 1/20 0.32
OPRK1 P41145 1/20 0.32
SLC6A3 Q01959 1/20 0.31
HTR1E P28566 1/20 0.31
S1PR3 Q99500 1/20 0.31
KMT2A Q03164 1/20 0.30

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
Acetic Acid SCHEMBL6859378 0.85 ARG1 (0.31)
Ethyl Acetate SCHEMBL8646727 0.78 ALDH1A1 (0.38)
SCHEMBL3442757 0.78
Chloroform SCHEMBL10565649 0.72
SCHEMBL31015743 0.70 CPB2 (0.40) SLC6A2SLC6A4KDM4EATML3MBTL1
SCHEMBL31015771 0.67 KDM1A (0.36) MAOBMAPK1KDM4EATML3MBTL1
Toluene SCHEMBL7757635 0.65 LMNA (0.58) KMT2A
Toluene SCHEMBL9176449 0.63 LMNA (0.69) KMT2A
Toluene SCHEMBL10604374 0.63 LMNA (0.69) KMT2A
Toluene SCHEMBL5776784 0.63 LMNA (0.69) KMT2A

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
EP-0721938-B1 Alkyl(hetero)cyclic compounds, process for their preparation and pharmaceutical compositions containing them ADIR (FR) 1999-12-08 EP disclosed
EP-0721938-A1 Alkyl(hetero)cyclic compounds, process for their preparation and pharmaceutical compositions containing them ADIR ET COMPAGNIE (FR) 1996-07-17 EP disclosed