Hexane

Hexane

SCHEMBL4881617

CCCCCC.CCOC=O.NC(O)=S.NC(O)=S

nearest known ligand 0.34

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34
FAAH O00519 1/20 0.34
TP53 P04637 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C19 P33261 1/20 0.34
SOAT1 P35610 1/20 0.34
TSHR P16473 5/20 0.33
CA12 O43570 2/20 0.33
CA1 P00915 2/20 0.33
CA2 P00918 2/20 0.33
CA9 Q16790 2/20 0.33
AKR1B1 P15121 1/20 0.33
HCAR2 Q8TDS4 1/20 0.32
CNR1 P21554 1/20 0.32
GPR84 Q9NQS5 7/20 0.32
PPARG P37231 6/20 0.32
PPARD Q03181 6/20 0.32
PPARA Q07869 6/20 0.32

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
Octane SCHEMBL7865572 0.98 MEN1 (0.37) MEN1KMT2AFAAHTP53CYP1A2
Ethoxycarbonyl Group SCHEMBL4428871 0.91 ALOX15 (0.32) ALOX15
Ethoxycarbonyl Group SCHEMBL11691061 0.91 ALOX15 (0.35) ALDH1A1ALOX15
Ethoxycarbonyl Group SCHEMBL4877557 0.89 ALOX15 (0.33) ALOX15
Ethoxycarbonyl Group SCHEMBL4879176 0.89 ALOX15 (0.33) ALOX15
Benzene SCHEMBL4437867 0.87 ALOX15 (0.32) ALOX15
Hexane SCHEMBL27786499 0.86 CA1 (0.36) MEN1KMT2AFAAHTP53CYP1A2
Hexane SCHEMBL15252687 0.84 TSHR (0.43) FAAHTSHRALDH1A1
Hexyl Formate SCHEMBL4879088 0.84 CA1 (0.41) CA12CA1CA2CA9HCAR2
Hexane SCHEMBL27670219 0.82 TSHR (0.39) FAAHTSHRAKR1B1TDP1ESR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2117718-B1 NOVEL DITHIOCARBAMATE COLLECTORS AND THEIR USE IN THE BENEFICATION OF MINERAL ORE BODIES CYTEC TECH CORP (US) 2017-05-10 EP disclosed
US-8376142-B2 Dithiocarbamate collectors and their use in the beneficiation of mineral ore bodies CYTEC TECHNOLOGY CORP. (US) 2013-02-19 US disclosed
US-20080185317-A1 NOVEL DITHIOCARBAMATE COLLECTORS AND THEIR USE IN THE BENEFICIATION OF MINERAL ORE BODIES CYTEC TECHNOLOGY CORP. 2008-08-07 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-20080185317-A1 NOVEL DITHIOCARBAMATE COLLECTORS AND THEIR USE IN THE BENEFICIATION OF MINERAL ORE BODIES FTH1, FECH, SLC40A1 MEN1 2836/4885KMT2A 4015/4885FAAH 1954/4885

“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.