SCHEMBL441653

SCHEMBL441653

CCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.43
HPGD P15428 4/20 0.43
GAA P10253 2/20 0.43
HSD17B10 Q99714 3/20 0.41
KDM4E B2RXH2 2/20 0.41
CYP1A2 P05177 1/20 0.40
IRAK4 Q9NWZ3 4/20 0.38
KMT2A Q03164 1/20 0.37
RXFP1 Q9HBX9 1/20 0.37
MAPT P10636 2/20 0.37
LMNA P02545 1/20 0.37
HTT P42858 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
THRB P10828 2/20 0.37
TP53 P04637 1/20 0.37
POLB P06746 2/20 0.36
BLM P54132 1/20 0.36
FLT3 P36888 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
SCHEMBL440227 0.88 ALDH1A1 (0.40) ALDH1A1HPGDHSD17B10KDM4ECYP1A2
SCHEMBL440831 0.87 CNR2 (0.38) ALDH1A1HPGDHSD17B10IRAK4KMT2A
SCHEMBL441577 0.84 ALDH1A1 (0.44) ALDH1A1HPGDGAAHSD17B10KDM4E
SCHEMBL1119946 0.82 GAA (0.45) ALDH1A1HPGDGAAHSD17B10KDM4E
SCHEMBL14837542 0.82 HTR1A (0.38) ALDH1A1HPGDGAAHSD17B10CYP1A2
SCHEMBL14837568 0.78 ALDH1A1 (0.37) ALDH1A1HPGDGAAHSD17B10CYP1A2
SCHEMBL14837946 0.75 ALDH1A1 (0.36) ALDH1A1HPGDGAAHSD17B10CYP1A2
SCHEMBL1765535 0.74 PPARG (0.40) ALDH1A1HPGDGAAKDM4EKMT2A
SCHEMBL31186133 0.74 CYP1A2 (0.57) ALDH1A1GAAKDM4ECYP1A2KMT2A
SCHEMBL15019940 0.74 CYP1A2 (0.68) ALDH1A1GAAHSD17B10KDM4ECYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8748420-B2 Pyridinylcarboxylic acid derivatives as fungicides BAYER CROPSCIENCE AG (DE) 2014-06-10 US disclosed
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-03-06 US disclosed
US-8604040-B2 Pyridinylcarboxylic acid derivatives as fungicides BAYER CROPSCIENCE AG (DE) 2013-12-10 US disclosed
EP-2576539-A1 PYRIDINYLCARBOXYLIC ACID DERIVATIVES AS FUNGICIDES Bayer CropScience AG (DE) 2013-04-10 EP disclosed
US-20120065197-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides BAYER CROPSCIENCE AG (DE) 2012-03-15 US disclosed
WO-2011147765-A1 PYRIDINYLCARBOXYLIC ACID DERIVATIVES AS FUNGICIDES BAYER CROPSCIENCE AG (DE) 2011-12-01 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-20120065197-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 ALDH1A1 1009/4885HPGD 1051/4885GAA 1298/4885
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 ALDH1A1 1051/4885HPGD 930/4885GAA 1214/4885

“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.