SCHEMBL17899002

SCHEMBL17899002

CC(C)CO[C@H]([C@H](CO)Cc1ccccc1)[C@H](C)O

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 2/20 0.46
KDM4E B2RXH2 1/20 0.39
TAAR1 Q96RJ0 4/20 0.38
SLC6A2 P23975 2/20 0.38
SIGMAR1 Q99720 2/20 0.38
MAOA P21397 1/20 0.38
SLC6A4 P31645 1/20 0.38
SLC6A3 Q01959 1/20 0.38
CYP2A6 P11509 1/20 0.38
ADORA2A P29274 1/20 0.38
ADORA1 P30542 1/20 0.38
CYP3A4 P08684 1/20 0.37
MAPK1 P28482 1/20 0.37
ALDH1A1 P00352 1/20 0.37
THRB P10828 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
HSD17B10 Q99714 1/20 0.37
SLC18A2 Q05940 1/20 0.36
CYP2D6 P10635 1/20 0.36

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
SCHEMBL17893042 1.00 TRPA1 (0.46) TRPA1KDM4ETAAR1SLC6A2SIGMAR1
SCHEMBL17893041 1.00 TRPA1 (0.46) TRPA1KDM4ETAAR1SLC6A2SIGMAR1
SCHEMBL17893040 1.00 TRPA1 (0.46) TRPA1KDM4ETAAR1SLC6A2SIGMAR1
SCHEMBL17896249 0.88 TRPA1 (0.47) TRPA1KDM4ETAAR1SLC6A2SIGMAR1
SCHEMBL4437952 0.79 TRPA1 (0.59) TRPA1TAAR1SLC6A2SIGMAR1MAOA
SCHEMBL17892985 0.79 KDM4E (0.39) TRPA1KDM4ETAAR1NPC1RAB9A
SCHEMBL17898658 0.79 KDM4E (0.39) TRPA1KDM4ETAAR1SLC6A2SIGMAR1
SCHEMBL15529933 0.77 TRPA1 (0.45) TRPA1TAAR1SLC6A2SIGMAR1MAOA
SCHEMBL15366426 0.77 TRPA1 (0.45) TRPA1TAAR1SLC6A2SIGMAR1MAOA
SCHEMBL17898733 0.75 RCE1 (0.40) TRPA1KDM4ETAAR1SLC6A2SIGMAR1

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
US-20180002320-A1 USE OF MACROCYCLIC PICOLINAMIDES AS FUNGICIDES DOW AGROSCIENCES LLC (US) 2018-01-04 US disclosed
US-20180002319-A1 MACROCYCLIC PICOLINAMIDE COMPOUNDS WITH FUNGICIDAL ACTIVITY DOW AGROSCIENCES LLC (US) 2018-01-04 US disclosed
WO-2016109291-A1 USE OF MACROCYCLIC PICOLINAMIDES AS FUNGICIDES DOW AGROSCIENCES LLC (US) 2016-07-07 WO disclosed
WO-2016109290-A1 MACROCYCLIC PICOLINAMIDE COMPOUNDS WITH FUNGICIDAL ACTIVITY DOW AGROSCIENCES LLC (US) 2016-07-07 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-20180002320-A1 USE OF MACROCYCLIC PICOLINAMIDES AS FUNGICIDES CYP4F12, CYP1A2, CYP4F2 TRPA1 716/4885KDM4E 2828/4885TAAR1 3766/4885
US-20180002319-A1 MACROCYCLIC PICOLINAMIDE COMPOUNDS WITH FUNGICIDAL ACTIVITY AADAC, CYP51A1, PFAS TRPA1 275/4885KDM4E 2256/4885TAAR1 4053/4885

“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.