Hexane

Hexane

SCHEMBL9012745

CCCCCC.COCCOC

nearest known ligand 0.50

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.50
THRB P10828 2/20 0.50
LMNA P02545 1/20 0.43
CYP3A4 P08684 1/20 0.43
ADRB2 P07550 1/20 0.42
ADRB1 P08588 1/20 0.42
ADRB3 P13945 1/20 0.42
LPAR3 Q9UBY5 3/20 0.42
LPAR1 Q92633 2/20 0.42
LPAR2 Q9HBW0 2/20 0.42
FAAH O00519 1/20 0.40
SLC22A1 O15245 2/20 0.39
SLC22A2 O15244 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
CA1 P00915 2/20 0.38
CA2 P00918 2/20 0.38
CA9 Q16790 2/20 0.38
MEN1 O00255 1/20 0.38
HTT P42858 1/20 0.38
KMT2A Q03164 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
Hexadecane SCHEMBL5074970 0.96 TSHR (0.57) TSHRTHRBLMNALPAR3LPAR1
Heptane SCHEMBL16826657 0.96 TSHR (0.57) TSHRTHRBLMNALPAR3LPAR1
Decane SCHEMBL5077906 0.96 TSHR (0.57) TSHRTHRBLMNALPAR3LPAR1
Hexane SCHEMBL16223258 0.90 THRB (0.50) TSHRTHRBCYP3A4ADRB2ADRB1
SCHEMBL57335 0.89
Hexane SCHEMBL8140309 0.89 CYP3A4 (0.48) TSHRTHRBLMNACYP3A4ADRB2
Octane SCHEMBL7106538 0.87 THRB (0.54) TSHRTHRBCYP3A4LPAR3LPAR1
Decane SCHEMBL4156143 0.87 THRB (0.54) TSHRTHRBCYP3A4LPAR3LPAR1
SCHEMBL13912052 0.86 THRB (0.53) TSHRTHRBLPAR3LPAR1LPAR2
SCHEMBL106029 0.86 THRB (0.53) TSHRTHRBLPAR3LPAR1LPAR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200392090-A1 METHOD FOR PRODUCING SOLID TRIAZOLINEDIONE COMPOUND, SOLID TRIAZOLINEDIONE COMPOUND, AND METHOD FOR PRODUCING TRIAZOLINEDIONE COMPOUND TOKUYAMA CORPORATION (JP) 2020-12-17 US disclosed
EP-3712137-A1 METHOD FOR PRODUCING SOLID TRIAZOLINEDIONE COMPOUND, SOLID TRIAZOLINEDIONE COMPOUND, AND METHOD FOR PRODUCING TRIAZOLINEDIONE COMPOUND Tokuyama Corporation (JP) 2020-09-23 EP disclosed
CN-111406047-A Method for producing solid triazolinedione compound, and method for producing triazolinedione compound 株式会社德山 2020-07-10 CN disclosed
EP-0494791-B1 P-vinylphenoxydimethylphenyl-carbyldimethylsilane homopolymer and method of manufacturing the same SHINETSU CHEMICAL CO (JP) 1996-12-04 EP disclosed
EP-0453503-B1 PHENYL NAPHTHALENES HAVING LIQUID CRYSTALLINE PROPERTIES SECR DEFENCE BRIT (GB) 1995-03-22 EP disclosed
US-5252253-A Phenyl naphthalenes having liquid crystalline properties THE SECRETARY OF STATE FOR DEFENCE IN HER BRITANNIC MAJESTY'S GOVERNMENT OF THE UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND (GB) 1993-10-12 US disclosed
EP-0453503-A1 PHENYL NAPHTHALENES HAVING LIQUID CRYSTALLINE PROPERTIES. SECR DEFENCE BRIT (GB) 1991-10-30 EP disclosed
WO-1990008119-A1 PHENYL NAPHTHALENES HAVING LIQUID CRYSTALLINE PROPERTIES THE SECRETARY OF STATE FOR DEFENCE IN HER BRITANNIC MAJESTY'S GOVERNMENT OF THE UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND (GB) 1990-07-26 WO disclosed
EP-0045524-B1 22-ARYLSULFONYL-24,25-DIHYDROXYCHOLESTANES AND PROCESS FOR PREPARING THE SAME Chugai Seiyaku Kabushiki Kaisha (JP) 1983-10-19 EP disclosed
US-4344888-A 24,25-Dihydroxycholestans and process for preparing the same CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 1982-08-17 US disclosed
US-4338453-A Aminoalkyl-1,2,4-triazoles THE UPJOHN COMPANY (US) 1982-07-06 US disclosed
EP-0045524-A1 22-Arylsulfonyl-24,25-dihydroxycholestanes and process for preparing the same Chugai Seiyaku Kabushiki Kaisha (JP) 1982-02-10 EP disclosed
US-4140847-A ADSORBERS OR COMPLEXING AGENTS THE DOW CHEMICAL COMPANY (US) 1979-02-20 US 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-20200392090-A1 METHOD FOR PRODUCING SOLID TRIAZOLINEDIONE COMPOUND, SOLID TRIAZOLINEDIONE COMPOUND, AND METHOD FOR PRODUCING TRIAZOLINEDIONE COMPOUND PPARD, GSDMD, ACOX1 TSHR 945/4885THRB 768/4885LMNA 3952/4885

“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.