SCHEMBL440381

SCHEMBL440381

CN(C(=O)c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)n1)C1CCCc2ccccc21

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.42
XBP1 P17861 1/20 0.42
HTT P42858 1/20 0.42
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
RAB9A P51151 2/20 0.41
NAMPT P43490 1/20 0.41
KDM1A O60341 2/20 0.40
SPR P35270 1/20 0.40
USP30 Q70CQ3 2/20 0.39
HPGDS O60760 1/20 0.39
PRMT5 O14744 3/20 0.38
GPR119 Q8TDV5 1/20 0.38
WDR77 Q9BQA1 1/20 0.38
THRB P10828 1/20 0.38
NPC1 O15118 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
SCHEMBL440601 0.87 RAB9A (0.47) ALDH1A1XBP1HTTMEN1KMT2A
SCHEMBL2578100 0.85 GPR119 (0.41) ALDH1A1XBP1HTTMEN1KMT2A
SCHEMBL2579967 0.85 NAMPT (0.42) ALDH1A1XBP1HTTMEN1KMT2A
SCHEMBL442935 0.84 ALDH1A1 (0.42) ALDH1A1XBP1HTTMEN1KMT2A
Hydrochloric Acid SCHEMBL1273510 0.80 ALDH1A1 (0.48) ALDH1A1XBP1HTTMEN1KMT2A
SCHEMBL7508038 0.77 USP30 (0.47) ALDH1A1XBP1HTTMEN1KMT2A
Trifluoroacetic Acid SCHEMBL442934 0.77 RAB9A (0.45) ALDH1A1XBP1HTTMEN1KMT2A
SCHEMBL438391 0.77 GAA (0.41) ALDH1A1XBP1HTTMEN1KMT2A
SCHEMBL439486 0.76 GPR119 (0.51) ALDH1A1HTTMEN1KMT2AHPGDS
SCHEMBL3466225 0.76 GPR119 (0.48) HTTNAMPTPRMT5GPR119THRB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2464630-B1 MICROBIOCIDAL HETEROCYCLES SYNGENTA PARTICIPATIONS AG (CH) 2016-05-25 EP disclosed
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
US-20130144064-A1 MICROBIOCIDAL HETEROCYCLES SYNGENTA CROP PROTECTION, LLC (US) 2013-06-06 US disclosed
US-8367844-B2 Microbiocidal heterocycles SYNGENTA CROP PROTECTION LLC (US) 2013-02-05 US disclosed
EP-2464630-A2 MICROBIOCIDAL HETEROCYCLES Syngenta Participations AG (CH) 2012-06-20 EP disclosed
US-20120142698-A1 MICROBIOCIDAL HETEROCYCLES SYNGENTA CROP PROTECTION, LLC (US) 2012-06-07 US disclosed
US-20120065197-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides BAYER CROPSCIENCE AG (DE) 2012-03-15 US disclosed
WO-2011018415-A2 MICROBIOCIDAL HETEROCYCLES SYNGENTA PARTICIPATIONS AG (CH) 2011-02-17 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 (4 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 1009/4885XBP1 2721/4885HTT 4082/4885
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 ALDH1A1 1051/4885XBP1 2767/4885HTT 4159/4885
US-20120142698-A1 MICROBIOCIDAL HETEROCYCLES CBR1, NOX1, CBR3 ALDH1A1 2654/4885XBP1 984/4885HTT 3118/4885
US-20130144064-A1 MICROBIOCIDAL HETEROCYCLES CBR1, NOX1, CX3CR1 ALDH1A1 2865/4885XBP1 1003/4885HTT 3080/4885

“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.