Sugi Predict

Sugi Predict / Compounds / Toluene

Toluene

Toluene

SCHEMBL270278

Cc1ccccc1.N=CN

nearest known ligand 0.65

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ACHE P22303 5/20 0.65
▸ TSHR P16473 3/20 0.65
▸ LMNA P02545 2/20 0.65
▸ ALOX12 P18054 2/20 0.65
▸ HPGD P15428 2/20 0.46
▸ NPSR1 Q6W5P4 1/20 0.41
▸ TDP1 Q9NUW8 4/20 0.39
▸ CES2 O00748 1/20 0.37
▸ CES1 P23141 1/20 0.37
▸ CYP2D6 P10635 3/20 0.35
▸ HIF1A Q16665 1/20 0.35
▸ CA12 O43570 1/20 0.35
▸ CA1 P00915 1/20 0.35
▸ CA2 P00918 1/20 0.35
▸ CA9 Q16790 1/20 0.35
▸ CYP1A2 P05177 2/20 0.35
▸ CYP3A4 P08684 2/20 0.35
▸ CYP2C9 P11712 2/20 0.35
▸ CYP2C19 P33261 2/20 0.35
▸ IDO1 P14902 1/20 0.35

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 SCHEMBL11006465 0.82 ACHE (0.65) ACHETSHRLMNAALOX12HPGD
Toluene SCHEMBL2566607 0.81 — —
Toluene SCHEMBL2508427 0.81 — —
Toluene SCHEMBL1 0.80 — —
SCHEMBL12344943 0.80 ACHE (1.00) ACHETSHRLMNAALOX12HPGD
Toluene SCHEMBL4429042 0.80 ACHE (1.00) ACHETSHRLMNAALOX12HPGD
Toluene SCHEMBL8938900 0.80 ACHE (1.00) ACHETSHRLMNAALOX12HPGD
Toluene SCHEMBL175861 0.80 ACHE (1.00) ACHETSHRLMNAALOX12HPGD
SCHEMBL12344964 0.80 ACHE (1.00) ACHETSHRLMNAALOX12HPGD
Toluene SCHEMBL8824270 0.80 ACHE (1.00) ACHETSHRLMNAALOX12HPGD

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 31 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-103108867-A Oxadiazole compounds, their preparation and use PIRAMAL LIFE SCIENCES LTD 2013-05-15 — — CN disclosed
EP-2188282-B1 1,2-DIAMIDO-ETHYLENE DERIVATIVES AS OREXIN ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2013-01-23 — — EP disclosed
US-8236964-B2 Thiazolidine derivatives as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2012-08-07 — — US disclosed
US-8133901-B2 3-heteroaryl (amino or amido)-1-(biphenyl or phenylthiazolyl) carbonylpiperidine derivatives as orexin receptor inhibitors ACTELION PHARMACEUTICALS LTD. (CH) 2012-03-13 — — US disclosed
US-8106215-B2 3-aza-bicyclo[3.3.0]octane compounds ACTELION PHARMACEUTICALS LTD. (CH) 2012-01-31 — — US disclosed
US-20110263662-A1 1,2-DIAMIDO-ETHYLENE DERIVATIVES AS OREXIN ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2011-10-27 — — US disclosed
EP-2164847-B1 3-AZA-BICYCLO[3.3.0]OCTANE COMPOUNDS ACTELION PHARMACEUTICALS LTD (CH) 2011-09-14 — — EP disclosed
US-7994336-B2 Azetidine compounds as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2011-08-09 — — US disclosed
US-20110105491-A1 THIAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2011-05-05 — — US disclosed
EP-2069332-B1 AZETIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2011-03-02 — — EP disclosed
WO-2010004507-A1 THIAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2010-01-14 — — WO disclosed
EP-2125760-A2 THIAZOLIDINE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2009-12-02 — — EP disclosed
EP-2094685-A2 3-HETEROARYL (AMINO OR AMIDO)-1- (BIPHENYL OR PHENYLTHIAZOLYL) CARBONYLPIPERDINE DERIVATIVES AS OREXIN RECEPTOR INHIBITORS Actelion Pharmaceuticals Ltd. (CH) 2009-09-02 — — EP disclosed
EP-2069332-A2 AZETIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2009-06-17 — — EP disclosed
WO-2009022311-A2 1,2-DIAMIDO-ETHYLENE DERIVATIVES AS OREXIN ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2009-02-19 — — WO disclosed
WO-2009004584-A1 3-AZA-BICYCLO[3.3.0]OCTANE COMPOUNDS ACTELION PHARMACEUTICALS LTD (CH) 2009-01-08 — — WO disclosed
WO-2008139416-A1 2-CYCLOPROPYL-THIAZOLE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2008-11-20 — — WO disclosed
WO-2008117241-A2 THIAZOLIDINE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2008-10-02 — — WO disclosed
WO-2008065626-A2 3-HETEROARYL (AMINO OR AMIDO)-1- (BIPHENYL OR PHENYLTHIAZOLYL) CARBONYLPIPERIDINE DERIVATIVESAS OREXIN RECEPTOR INHIBITORS ACTELION PHARMACEUTICALS LTD (CH) 2008-06-05 — — WO disclosed
WO-2008020405-A2 AZETIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2008-02-21 — — 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 (2 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-20110105491-A1 THIAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, OXTR ACHE 3946/4885TSHR 40/4885LMNA 3907/4885
US-20110263662-A1 1,2-DIAMIDO-ETHYLENE DERIVATIVES AS OREXIN ANTAGONISTS HCRTR1, HCRTR2, OXTR ACHE 1446/4885TSHR 156/4885LMNA 4084/4885

“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.