Sugi Predict

Sugi Predict / Compounds / Toluene

Toluene

Toluene

SCHEMBL4157178

CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1ccccc1.O=C1CCCCC1.[Al+3]

nearest known ligand 0.41

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.41
▸ TRIM24 O15164 2/20 0.41
▸ TRIM33 Q9UPN9 2/20 0.41
▸ LMNA P02545 1/20 0.41
▸ TSHR P16473 1/20 0.41
▸ ALOX12 P18054 1/20 0.41
▸ ACHE P22303 1/20 0.41
▸ MEN1 O00255 3/20 0.33
▸ KMT2A Q03164 3/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ TDP1 Q9NUW8 2/20 0.32
▸ KDM4E B2RXH2 6/20 0.31
▸ APAF1 O14727 1/20 0.31
▸ NPC1 O15118 1/20 0.31
▸ RAB9A P51151 1/20 0.31
▸ CYP1A2 P05177 1/20 0.31
▸ CYP3A4 P08684 1/20 0.31
▸ CNR2 P34972 1/20 0.31
▸ HSD11B1 P28845 1/20 0.31
▸ MAPT P10636 1/20 0.31

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 SCHEMBL1635353 0.88 TRIM24 (0.52) ALDH1A1TRIM24TRIM33LMNATSHR
Cycloheptanone SCHEMBL28118482 0.88 TRIM24 (0.52) ALDH1A1TRIM24TRIM33LMNATSHR
Toluene SCHEMBL27890798 0.88 TRIM24 (0.52) ALDH1A1TRIM24TRIM33LMNATSHR
Toluene SCHEMBL3755843 0.87 ALDH1A1 (0.42) ALDH1A1TRIM24TRIM33LMNATSHR
P-Xylene SCHEMBL28222223 0.86 TRIM24 (0.50) ALDH1A1TRIM24TRIM33LMNATSHR
Toluene SCHEMBL28202304 0.86 TRIM24 (0.50) ALDH1A1TRIM24TRIM33LMNATSHR
Toluene SCHEMBL10011124 0.86 LMNA (0.55) ALDH1A1TRIM24TRIM33LMNATSHR
O-Xylene SCHEMBL28222227 0.82 TSHR (0.46) ALDH1A1TRIM24TRIM33LMNATSHR
Cyclohexanone SCHEMBL5159470 0.82 TRIM24 (0.61) ALDH1A1TRIM24TRIM33KMT2A
P-Xylene SCHEMBL28191408 0.81 CES2 (0.39) ALDH1A1TRIM24TRIM33LMNATSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8361996-B2 Imidazolyl substituted steroidal and indan-1-one derivatives COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2013-01-29 — — US disclosed
EP-1934241-B1 NOVEL SERIES OF IMIDAZOLYL SUBSTITUTED STEROIDAL AND INDAN-1-ONE DERIVATIVES COUNCIL SCIENT IND RES (IN) 2012-11-14 — — EP disclosed
US-20090137541-A1 Novel Series of Imidazolyl Substituted Steroidal and Indan-1-One Derivatives COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2009-05-28 — — US disclosed
EP-1934241-A2 NOVEL SERIES OF IMIDAZOLYL SUBSTITUTED STEROIDAL AND INDAN-1-ONE DERIVATIVES COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2008-06-25 — — EP disclosed
WO-2007031833-A2 NOVEL SERIES OF IMIDAZOLYL SUBSTITUTED STEROIDAL AND INDAN-1-ONE DERIVATIVES COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2007-03-22 — — 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-20090137541-A1 Novel Series of Imidazolyl Substituted Steroidal and Indan-1-One Derivatives NR5A1, NR3C2, CYP17A1 ALDH1A1 1121/4885TRIM24 539/4885TRIM33 2114/4885

“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.