Toluene

Toluene

SCHEMBL526511

Cc1ccccc1.O=S(=O)(O)CCCCCS(=O)(=O)O

nearest known ligand 0.46

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 3/20 0.46
TSHR P16473 2/20 0.46
ACHE P22303 2/20 0.46
ALOX12 P18054 1/20 0.46
ALDH1A1 P00352 3/20 0.41
CYP3A4 P08684 2/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
RECQL P46063 1/20 0.40
HSD11B1 P28845 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.38
MEN1 O00255 1/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
KMT2A Q03164 1/20 0.38
KDM4E B2RXH2 1/20 0.38
PKM P14618 1/20 0.38
APP P05067 1/20 0.38
CES2 O00748 1/20 0.38
CES1 P23141 1/20 0.38

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 SCHEMBL29170928 0.91 NAAA (0.42) ALDH1A1CES2CES1CA12CA9
Toluene SCHEMBL11498470 0.90 CA12 (0.42) LMNATSHRACHEALOX12ALDH1A1
Toluene SCHEMBL28083276 0.89 CA12 (0.41) LMNATSHRACHEALOX12ALDH1A1
Toluene SCHEMBL27457082 0.88 TSHR (0.42) LMNATSHRACHEALOX12ALDH1A1
Toluene SCHEMBL3695876 0.85 KMT2A (0.47) LMNATSHRACHEALOX12ALDH1A1
Toluene SCHEMBL28496701 0.83 ALDH1A1 (0.42) LMNATSHRACHEALOX12ALDH1A1
Toluene SCHEMBL28166100 0.83 LMNA (0.46) LMNATSHRACHEALOX12ALDH1A1
Toluene SCHEMBL27810041 0.82 LMNA (0.55) LMNATSHRACHEALOX12ALDH1A1
Toluene SCHEMBL28888307 0.82 ALDH1A1 (0.43) LMNAALDH1A1CYP3A4CYP2C9CYP2C19
Toluene SCHEMBL27824434 0.80 LMNA (0.52) LMNATSHRACHEALOX12ALDH1A1

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-20120029223-A1 METHOD FOR PRODUCTION OF SUBSTITUTED ALKYL MALONIC ESTERS AND DERIVATIVES THEREOF APOSENSE LTD. (IL) 2012-02-02 US disclosed
WO-2012014195-A1 METHOD FOR PRODUCTION OF SUBSTITUTED ALKYL MALONIC ESTERS AND DERIVATIVES THEREOF APOSENSE LTD. (IL) 2012-02-02 WO 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-20120029223-A1 METHOD FOR PRODUCTION OF SUBSTITUTED ALKYL MALONIC ESTERS AND DERIVATIVES THEREOF ME1, MAL2, ME3 LMNA 3402/4885TSHR 3057/4885ACHE 2157/4885

“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.