SCHEMBL17898733

SCHEMBL17898733

CC(C)CO[C@H]([C@H](CCO)Cc1ccccc1)[C@H](C)OCc1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RCE1 Q9Y256 1/20 0.40
MAPT P10636 1/20 0.38
TRPA1 O75762 1/20 0.36
PSMB5 P28074 1/20 0.36
SLC6A2 P23975 2/20 0.36
TAAR1 Q96RJ0 2/20 0.36
MAOA P21397 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 1/20 0.36
SIGMAR1 Q99720 1/20 0.36
CYP2A6 P11509 1/20 0.36
ADORA2A P29274 1/20 0.36
ADORA1 P30542 1/20 0.36
HTT P42858 2/20 0.35
MMP9 P14780 2/20 0.34
MMP8 P22894 2/20 0.34
CYP3A4 P08684 1/20 0.33
TSHR P16473 1/20 0.33
KDM4E B2RXH2 1/20 0.32
TACR1 P25103 1/20 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
SCHEMBL17896224 0.78 PPARG (0.44) RCE1SLC6A4SIGMAR1MEN1KMT2A
SCHEMBL17896162 0.78 PPARG (0.41) RCE1MAPTTRPA1TSHRKMT2A
SCHEMBL21985739 0.78 PPARG (0.41) RCE1MAPTTRPA1TSHRKMT2A
SCHEMBL17898735 0.78 SLC6A2 (0.36) RCE1TRPA1SLC6A2SLC6A4SLC6A3
SCHEMBL17898644 0.75 RCE1 (0.40) RCE1MAPTPSMB5SLC6A2TAAR1
SCHEMBL17893040 0.75 TRPA1 (0.46) TRPA1PSMB5SLC6A2TAAR1MAOA
SCHEMBL17893041 0.75 TRPA1 (0.46) TRPA1PSMB5SLC6A2TAAR1MAOA
SCHEMBL17893042 0.75 TRPA1 (0.46) TRPA1PSMB5SLC6A2TAAR1MAOA
SCHEMBL17899002 0.75 TRPA1 (0.46) TRPA1PSMB5SLC6A2TAAR1MAOA
SCHEMBL19088657 0.74 RCE1 (0.46) RCE1MAPTTRPA1SLC6A2TAAR1

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-2016109290-A1 MACROCYCLIC PICOLINAMIDE COMPOUNDS WITH FUNGICIDAL ACTIVITY DOW AGROSCIENCES LLC (US) 2016-07-07 WO disclosed
WO-2016109291-A1 USE OF MACROCYCLIC PICOLINAMIDES AS FUNGICIDES 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 RCE1 553/4885MAPT 2077/4885TRPA1 716/4885
US-20180002319-A1 MACROCYCLIC PICOLINAMIDE COMPOUNDS WITH FUNGICIDAL ACTIVITY AADAC, CYP51A1, PFAS RCE1 372/4885MAPT 1611/4885TRPA1 275/4885

“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.