SCHEMBL441577

SCHEMBL441577

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

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.44
GAA P10253 2/20 0.44
HPGD P15428 2/20 0.44
CYP1A2 P05177 1/20 0.41
KDM4E B2RXH2 3/20 0.40
MAPT P10636 3/20 0.40
DPP4 P27487 1/20 0.40
POLB P06746 1/20 0.39
TSHR P16473 1/20 0.39
HSD17B10 Q99714 1/20 0.39
GRM5 P41594 1/20 0.39
IRAK4 Q9NWZ3 2/20 0.38
CCR1 P32246 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
FLT3 P36888 1/20 0.38
HTT P42858 1/20 0.38

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
SCHEMBL439795 0.88 IRAK4 (0.40) ALDH1A1GAAKDM4EMAPTGRM5
SCHEMBL441653 0.84 ALDH1A1 (0.43) ALDH1A1GAAHPGDCYP1A2KDM4E
SCHEMBL14837551 0.81 ALDH1A1 (0.37) ALDH1A1GAAKDM4EMAPTHSD17B10
SCHEMBL440115 0.80 HRH3 (0.35) ALDH1A1GAAMAPTGRM5IRAK4
SCHEMBL441409 0.78 CYP1A2 (0.57) ALDH1A1GAACYP1A2KDM4EMAPT
SCHEMBL14837507 0.77 CCR1 (0.37) ALDH1A1GAAHPGDCYP1A2KDM4E
SCHEMBL31459287 0.76 ALDH1A1 (0.44) ALDH1A1GAAHPGDKDM4EMAPT
SCHEMBL1119946 0.75 GAA (0.45) ALDH1A1GAAHPGDKDM4EMAPT
SCHEMBL2598646 0.74 ALDH1A1 (0.44) ALDH1A1GAAHPGDCYP1A2KDM4E
SCHEMBL28534611 0.73 CYP1A2 (0.60) ALDH1A1GAACYP1A2KDM4EMAPT

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 1009/4885GAA 1298/4885HPGD 1051/4885
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 ALDH1A1 1051/4885GAA 1214/4885HPGD 930/4885

“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.