SCHEMBL440831

SCHEMBL440831

O=C(OC1CCCCC1)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 6/20 0.38
IRAK4 Q9NWZ3 5/20 0.36
ALDH1A1 P00352 3/20 0.36
POLB P06746 1/20 0.36
HPGD P15428 1/20 0.36
BLM P54132 1/20 0.36
HSD17B10 Q99714 1/20 0.36
HTR1A P08908 1/20 0.35
DRD2 P14416 1/20 0.35
DRD4 P21917 1/20 0.35
KCNH2 Q12809 1/20 0.35
LMNA P02545 1/20 0.35
RAB9A P51151 1/20 0.35
P2RY12 Q9H244 2/20 0.35
FLT3 P36888 1/20 0.34
KMT2A Q03164 1/20 0.33

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 0.87 ALDH1A1 (0.40) CNR2IRAK4ALDH1A1POLBHPGD
SCHEMBL441653 0.87 ALDH1A1 (0.43) IRAK4ALDH1A1POLBHPGDBLM
SCHEMBL1120023 0.84 ALDH1A1 (0.34) IRAK4ALDH1A1POLBHPGDBLM
SCHEMBL14837946 0.80 ALDH1A1 (0.36) ALDH1A1POLBHPGDBLMHSD17B10
SCHEMBL1120079 0.76 ALDH1A1 (0.34) ALDH1A1HPGDLMNARAB9AKMT2A
SCHEMBL14837568 0.74 ALDH1A1 (0.37) ALDH1A1POLBHPGDBLMHSD17B10
SCHEMBL30404348 0.73 TSHR (0.47) CNR2ALDH1A1HPGDLMNARAB9A
SCHEMBL1120218 0.72 ALDH1A1 (0.35) IRAK4ALDH1A1HSD17B10LMNARAB9A
SCHEMBL15939786 0.71 ALDH1A1 (0.37) ALDH1A1POLBHPGDBLMHSD17B10
SCHEMBL15446675 0.71 ALDH1A1 (0.43) IRAK4ALDH1A1POLBHPGDBLM

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 CNR2 1408/4885IRAK4 3410/4885ALDH1A1 1009/4885
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 CNR2 1427/4885IRAK4 3478/4885ALDH1A1 1051/4885

“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.