Toluene

Toluene

SCHEMBL6466957

Cc1ccccc1.O=C(O)C(Br)Cc1ccccc1

nearest known ligand 0.52

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.52
PPARG P37231 2/20 0.49
PPARA Q07869 2/20 0.49
KDM4E B2RXH2 1/20 0.49
MEN1 O00255 1/20 0.49
POLB P06746 1/20 0.49
MAPT P10636 1/20 0.49
CYP2C9 P11712 1/20 0.49
CYP2C19 P33261 1/20 0.49
PTPN7 P35236 1/20 0.49
RECQL P46063 1/20 0.49
BLM P54132 1/20 0.49
KMT2A Q03164 1/20 0.49
HSD17B10 Q99714 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.49
ALPI P09923 1/20 0.48
PKM P14618 1/20 0.48
PTGS1 P23219 1/20 0.48
XIAP P98170 1/20 0.48

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 SCHEMBL6466953 1.00 CYP1A2 (0.52) CYP1A2PPARGPPARAKDM4EMEN1
SCHEMBL490844 0.90 CYP1A2 (0.61) CYP1A2HSD17B10ALPIPKMPTGS1
SCHEMBL4316458 0.90 CYP1A2 (0.61) CYP1A2HSD17B10ALPIPKMPTGS1
SCHEMBL4826192 0.90 CYP1A2 (0.61) CYP1A2HSD17B10ALPIPKMPTGS1
Bromide SCHEMBL1596942 0.88 CYP1A2 (0.59) CYP1A2HSD17B10ALPIPKMPTGS1
Acetonitrile SCHEMBL27829383 0.84 CYP1A2 (0.50) CYP1A2KDM4EMEN1POLBMAPT
Ethylenediamine SCHEMBL5766632 0.83 ALPI (0.55) CYP1A2POLBHSD17B10ALPIPKM
SCHEMBL5766398 0.82 UBE2N (0.51) CYP1A2KDM4EMEN1POLBMAPT
SCHEMBL5766696 0.82 CYP1A2 (0.48) CYP1A2PPARGPPARAKDM4EMEN1
Ethyl Acetate SCHEMBL6437598 0.82 ALDH1A1 (0.50) CYP1A2PPARGPPARAKDM4EMEN1

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
US-20050245764-A1 Process for producing optically active 2-substituted carboxylic acid KANEKA CORPORATION (JP) 2005-11-03 US disclosed
EP-1422215-A1 PROCESS FOR PRODUCING OPTICALLY ACTIVE 2-SUBSTITUTED CARBOXYLIC ACID KANEKA CORPORATION (JP) 2004-05-26 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050245764-A1 Process for producing optically active 2-substituted carboxylic acid CA2, UACA, ATIC CYP1A2 1279/4885PPARG 1419/4885PPARA 784/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.