SCHEMBL4085617

SCHEMBL4085617

CC(C)CCC(=O)O.COc1cc(C)ccc1O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.50
GAA P10253 4/20 0.50
ALDH1A1 P00352 1/20 0.50
NFKB1 P19838 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
BLM P54132 2/20 0.48
NPSR1 Q6W5P4 2/20 0.48
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
CYP1A2 P05177 1/20 0.48
POLB P06746 1/20 0.48
CYP3A4 P08684 1/20 0.48
CYP2D6 P10635 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
PMP22 Q01453 1/20 0.48
HTT P42858 1/20 0.46
HSD17B2 P37059 2/20 0.44
FOS P01100 1/20 0.44
TTR P02766 1/20 0.44

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
3-Methylbutanoic Acid SCHEMBL4085197 0.85 GAA (0.53) TSHRGAAALDH1A1NFKB1TDP1
Butyric Acid SCHEMBL4090517 0.84 TSHR (0.54) TSHRGAAALDH1A1NFKB1TDP1
Valeric Acid SCHEMBL15092947 0.82 GAA (0.53) TSHRGAAALDH1A1NFKB1TDP1
SCHEMBL4094508 0.82 TSHR (0.57) TSHRGAAALDH1A1NFKB1TDP1
Propionic Acid SCHEMBL4084212 0.82 GAA (0.58) TSHRGAAALDH1A1NFKB1TDP1
Glycolic Acid SCHEMBL10811061 0.82 GAA (0.58) TSHRGAAALDH1A1NFKB1TDP1
Hexanoate SCHEMBL4090516 0.81 CYP1A2 (0.58) TSHRGAAALDH1A1NFKB1TDP1
Guaiacol SCHEMBL4095961 0.81 TSHR (0.56) TSHRGAAALDH1A1NFKB1TDP1
Acetic Acid SCHEMBL4091903 0.80 HTT (0.59) TSHRGAAALDH1A1NFKB1TDP1
SCHEMBL15093416 0.79 TSHR (0.48) TSHRGAAALDH1A1NFKB1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2237683-B1 METHOD OF FLAVORING GIVAUDAN SA (CH) 2015-11-11 EP claimed
EP-2237683-B1 METHOD OF FLAVORING GIVAUDAN SA (CH) 2015-11-11 EP disclosed
US-20130177688-A1 Method of Flavoring GIVAUDAN S.A. (CH) 2013-07-11 US disclosed
US-20090186138-A1 Method of Flavoring GIVAUDAN SA (CH) 2009-07-23 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-20090186138-A1 Method of Flavoring TAS2R5, TAS2R50, TAS2R10 TSHR 4345/4885GAA 2533/4885ALDH1A1 967/4885

“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.