SCHEMBL439795

SCHEMBL439795

O=C(O)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
IRAK4 Q9NWZ3 7/20 0.40
GRM5 P41594 1/20 0.38
CCR1 P32246 2/20 0.38
ALDH1A1 P00352 3/20 0.38
KDM4E B2RXH2 1/20 0.38
RECQL P46063 1/20 0.38
FLT3 P36888 1/20 0.38
MAPT P10636 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.37
CXCR3 P49682 1/20 0.37
KCNH2 Q12809 1/20 0.37
MEN1 O00255 1/20 0.37
GAA P10253 1/20 0.37
KMT2A Q03164 1/20 0.37

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
SCHEMBL441577 0.88 ALDH1A1 (0.44) IRAK4GRM5CCR1ALDH1A1KDM4E
SCHEMBL14837551 0.85 ALDH1A1 (0.37) GRM5CCR1ALDH1A1KDM4ERECQL
SCHEMBL441326 0.84 TTR (0.41) IRAK4ALDH1A1MAPTMEN1GAA
SCHEMBL440227 0.82 ALDH1A1 (0.40) IRAK4ALDH1A1KDM4EFLT3KCNH2
SCHEMBL14837507 0.81 CCR1 (0.37) GRM5CCR1ALDH1A1KDM4ERECQL
SCHEMBL440115 0.80 HRH3 (0.35) IRAK4GRM5ALDH1A1FLT3MAPT
SCHEMBL14837937 0.77 HAO1 (0.35) CCR1ALDH1A1KDM4EMAPTMEN1
SCHEMBL14837508 0.76 ELANE (0.35) GRM5CCR1ALDH1A1KDM4ERECQL
SCHEMBL30404348 0.76 TSHR (0.47) ALDH1A1MAPTMEN1GAAKMT2A
SCHEMBL2000959 0.75 ALDH1A1 (0.41) CCR1ALDH1A1MAPTMEN1GAA

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 IRAK4 3410/4885GRM5 1444/4885CCR1 488/4885
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 IRAK4 3478/4885GRM5 1220/4885CCR1 484/4885

“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.