Toluene

Toluene

SCHEMBL16176162

Cc1ccccc1.O=C(O)CCSC(=S)S

nearest known ligand 0.43

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.43
CYP2C19 P33261 1/20 0.42
MAP2K7 O14733 1/20 0.42
CDC25A P30304 1/20 0.42
CDC25B P30305 1/20 0.42
HDAC3 O15379 2/20 0.40
HDAC4 P56524 2/20 0.40
HDAC1 Q13547 2/20 0.40
HDAC7 Q8WUI4 2/20 0.40
HDAC2 Q92769 2/20 0.40
HDAC10 Q969S8 2/20 0.40
HDAC11 Q96DB2 2/20 0.40
HDAC8 Q9BY41 2/20 0.40
HDAC6 Q9UBN7 2/20 0.40
HDAC9 Q9UKV0 2/20 0.40
HDAC5 Q9UQL6 2/20 0.40
KMT2A Q03164 3/20 0.40
TSHR P16473 2/20 0.39
PRNP P04156 1/20 0.39
MAPK10 P53779 1/20 0.39

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
SCHEMBL3234602 0.82
Propionic Acid SCHEMBL16176871 0.78 CYP1A2 (0.52) CYP1A2HDAC3HDAC1HDAC2HDAC11
Succinic Acid SCHEMBL23045112 0.75 KMT2A (0.61) CYP1A2CYP2C19HDAC3HDAC4HDAC1
Succinic Acid SCHEMBL6574726 0.75 KMT2A (0.61) CYP1A2CYP2C19HDAC3HDAC4HDAC1
Toluene SCHEMBL27856861 0.72 KMT2A (0.48) CYP1A2CYP2C19HDAC3HDAC4HDAC1
Glutarate SCHEMBL29254246 0.72 HDAC3 (0.56) HDAC3HDAC4HDAC1HDAC7HDAC2
Adipic Acid SCHEMBL27076123 0.72 HDAC3 (0.57) HDAC3HDAC4HDAC1HDAC7HDAC2
Adipic Acid SCHEMBL27076125 0.72 HDAC3 (0.57) HDAC3HDAC4HDAC1HDAC7HDAC2
Glutarate SCHEMBL29254244 0.72 HDAC3 (0.56) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL18496979 0.72 CYP1A2 (0.48) CYP1A2CYP2C19MAP2K7CDC25ACDC25B

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9624317-B2 Amphiphilic macromolecular emulsifier with switchable surface activity and use thereof in preparation of polymer latex ZHEJIANG UNIVERSITY (CN) 2017-04-18 US claimed
US-20140316049-A1 AMPHIPHILIC MACROMOLECULAR EMULSIFIER WITH SWITCHABLE SURFACE ACTIVITY AND USE THEREOF IN PREPARATION OF POLYMER LATEX ZHEJIANG UNIVERSITY (CN) 2014-10-23 US claimed
US-9624317-B2 Amphiphilic macromolecular emulsifier with switchable surface activity and use thereof in preparation of polymer latex ZHEJIANG UNIVERSITY (CN) 2017-04-18 US disclosed
US-20140316049-A1 AMPHIPHILIC MACROMOLECULAR EMULSIFIER WITH SWITCHABLE SURFACE ACTIVITY AND USE THEREOF IN PREPARATION OF POLYMER LATEX ZHEJIANG UNIVERSITY (CN) 2014-10-23 US disclosed