SCHEMBL646602

SCHEMBL646602

[O-][N+]1(Cc2ccc(Oc3ccccn3)cc2)CCC(O)(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRM5 P08912 1/20 0.40
MMP2 P08253 2/20 0.36
MMP9 P14780 2/20 0.36
MMP1 P03956 2/20 0.36
MMP3 P08254 1/20 0.36
MMP8 P22894 1/20 0.36
MMP14 P50281 1/20 0.36
PDE2A O00408 7/20 0.35
PDE5A O76074 1/20 0.35
PDE1A P54750 1/20 0.35
PDE3A Q14432 1/20 0.35
NR1I2 O75469 1/20 0.35
MMP13 P45452 1/20 0.33
ADAMTS4 O75173 1/20 0.33
PRCP P42785 1/20 0.33
KCNH2 Q12809 1/20 0.33
SCN5A Q14524 1/20 0.33
SCN9A Q15858 1/20 0.33
GPR39 O43194 2/20 0.33
LTA4H P09960 2/20 0.32

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
SCHEMBL648546 0.90 RXRA (0.35) MMP2MMP9MMP1MMP3MMP8
SCHEMBL648176 0.81 PRCP (0.49) CHRM5MMP2MMP9MMP1MMP3
SCHEMBL647369 0.79 SLC6A4 (0.36) MMP2MMP9MMP3MMP8MMP14
SCHEMBL28432131 0.71 CHRM5 (0.53) CHRM5MMP2MMP9NR1I2KCNH2
SCHEMBL5012781 0.71 PDE2A (0.38) CHRM5MMP2MMP9MMP1MMP3
SCHEMBL646388 0.71 KCNH2 (0.48) MMP2MMP9MMP1MMP3MMP8
SCHEMBL5106231 0.66 NOS2 (0.44) ADAMTS4LTA4HPTGS2
SCHEMBL648828 0.65 BCHE (0.51) KCNH2SLC6A2SLC6A4
SCHEMBL646801 0.63 SLC6A2 (0.43) MMP9MMP1MMP3MMP8MMP14
SCHEMBL5024073 0.61 PTGS2 (0.50) CHRM5ADAMTS4LTA4HPTGS2

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
US-8119563-B2 N-substituted azacycles FMC CORPORATION (US) 2012-02-21 US claimed
US-20090215821-A1 N-Substituted Azacycles FMC CORPORATION 2009-08-27 US claimed
US-8119563-B2 N-substituted azacycles FMC CORPORATION (US) 2012-02-21 US disclosed
US-8119563-B2 N-substituted azacycles FMC CORPORATION (US) 2012-02-21 US disclosed
US-20090215821-A1 N-Substituted Azacycles FMC CORPORATION 2009-08-27 US disclosed
US-20090215821-A1 N-Substituted Azacycles FMC CORPORATION 2009-08-27 US disclosed
US-20080039631-A1 Process For Preparing N-(Substituted Arylmethyl) -4-Substituted-4-(Disubstituted Methyl) Piperidines And Intermediates BAYER CROP SCIENCE AG (DE) 2008-02-14 US disclosed
US-20080039631-A1 Process For Preparing N-(Substituted Arylmethyl) -4-Substituted-4-(Disubstituted Methyl) Piperidines And Intermediates BAYER CROP SCIENCE AG (DE) 2008-02-14 US disclosed
EP-1791828-A1 PROCESS FOR PREPARING N-(SUBSTITUTED ARYLMETHYL)-4-SUBSTITUTED-4- (DISUBSTITUTED METHYL) PIPERIDINES AND INTERMEDIATES Bayer CropScience AG (DE) 2007-06-06 EP disclosed
WO-2006031674-A1 PROCESS FOR PREPARING N-(SUBSTITUTED ARYLMETHYL)-4-SUBSTITUTED-4- (DISUBSTITUTED METHYL) PIPERIDINES AND INTERMEDIATES BAYER CROPSCIENCE AG (DE) 2006-03-23 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-20080039631-A1 Process For Preparing N-(Substituted Arylmethyl) -4-Substituted-4-(Disubstituted Methyl) Piperidines And Intermediates POF1B, ZRANB2, POU5F1 CHRM5 582/4885MMP2 4554/4885MMP9 4594/4885
US-20090215821-A1 N-Substituted Azacycles DDT, UQCRB, DNMT1 CHRM5 171/4885MMP2 3342/4885MMP9 2395/4885

“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.