Toluene

Toluene

SCHEMBL5210472

CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.Cc1ccccc1

nearest known ligand 0.56

Full drug profile on Sugi Atlas →

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SLC22A1 O15245 2/20 0.56
TP53 P04637 2/20 0.54
SMN1; SMN2 Q16637 2/20 0.54
TSHR P16473 2/20 0.54
ALOX12 P18054 2/20 0.54
ALDH1A1 P00352 1/20 0.54
CYP3A4 P08684 1/20 0.54
ALOX15 P16050 1/20 0.54
HIF1A Q16665 1/20 0.54
HSD17B10 Q99714 1/20 0.54
DNM1 Q05193 6/20 0.53
SLC22A2 O15244 1/20 0.52
MEN1 O00255 2/20 0.52
KMT2A Q03164 2/20 0.52
MAPK1 P28482 1/20 0.52
HTT P42858 2/20 0.50
LMNA P02545 1/20 0.48
ACHE P22303 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 SCHEMBL6950304 0.98 SMN1; SMN2 (0.58) SLC22A1TP53SMN1; SMN2TSHRALOX12
Toluene SCHEMBL29111168 0.98 SLC22A1 (0.54) SLC22A1TP53SMN1; SMN2TSHRALOX12
Tetrabuthylammonium SCHEMBL11246970 0.93 SLC22A1 (0.55) SLC22A1TP53SMN1; SMN2TSHRALOX12
Tetrabuthylammonium SCHEMBL28869272 0.91 SLC22A1 (0.52) SLC22A1TP53SMN1; SMN2TSHRALOX12
Tetrabuthylammonium SCHEMBL15453961 0.91 SLC22A1 (0.52) SLC22A1TP53SMN1; SMN2TSHRALOX12
Tetrabuthylammonium SCHEMBL1724097 0.91 SLC22A1 (0.52) SLC22A1TP53SMN1; SMN2TSHRALOX12
Dodecane SCHEMBL28292270 0.91 LMNA (0.58) TP53SMN1; SMN2TSHRALOX12ALDH1A1
Heptane SCHEMBL27684378 0.91 LMNA (0.58) TP53SMN1; SMN2TSHRALOX12ALDH1A1
Decane SCHEMBL27778817 0.91 LMNA (0.58) TP53SMN1; SMN2TSHRALOX12ALDH1A1
Toluene SCHEMBL10821326 0.89 SLC22A1 (0.45) SLC22A1TP53SMN1; SMN2TSHRALOX12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2015180585-A9 METHOD OF PRODUCING THIAMETHOXAM ROTAM AGROCHEM INTERNATIONAL COMPANY LIMITED (CN) 2016-12-15 WO claimed
WO-2015180585-A1 METHOD OF PRODUCING THIAMETHOXAM ROTAM AGROCHEM INTERNATIONAL COMPANY LIMITED (CN) 2015-12-03 WO claimed
WO-2015180585-A9 METHOD OF PRODUCING THIAMETHOXAM ROTAM AGROCHEM INTERNATIONAL COMPANY LIMITED (CN) 2016-12-15 WO disclosed
WO-2015180585-A1 METHOD OF PRODUCING THIAMETHOXAM ROTAM AGROCHEM INTERNATIONAL COMPANY LIMITED (CN) 2015-12-03 WO disclosed
EP-1187833-B1 METHOD OF PRODUCING THIAMETHOXAM SYNGENTA PARTICIPATIONS AG (CH) 2007-06-06 EP disclosed
US-6747146-B2 USING PHASE TRANSFER CATALYST AND QUATERNARY AMMONIUM COMPOUND SYNGENTA CROP PROTECTION, INC. 2004-06-08 US disclosed
US-20030092915-A1 Method of producing nitroguanidine- and nitroenamine derivatives SYNGENTA CROP PROTECTION, INC. 2003-05-15 US disclosed
EP-1187833-A1 METHOD OF PRODUCING NITROGUANIDINE- AND NITROENAMINE DERIVATIVES Syngenta Participations AG (CH) 2002-03-20 EP disclosed
WO-2001000623-A1 METHOD OF PRODUCING NITROGUANIDINE- AND NITROENAMINE DERIVATIVES SYNGENTA PARTICIPATIONS AG (CH) 2001-01-04 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-20030092915-A1 Method of producing nitroguanidine- and nitroenamine derivatives CBR1, CBR3, NOX1 SLC22A1 2614/4885TP53 4701/4885SMN1; SMN2 1794/4885

“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.