SCHEMBL449742

SCHEMBL449742

O=C1CC(c2cccc(C(F)(F)F)c2)=NO1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 3/20 0.47
PDCD1 Q15116 1/20 0.47
CD274 Q9NZQ7 1/20 0.47
PGR P06401 1/20 0.43
XDH P47989 1/20 0.42
MAOB P27338 1/20 0.41
PARP10 Q53GL7 1/20 0.40
PARP11 Q9NR21 1/20 0.40
IDO1 P14902 1/20 0.40
CASP3 P42574 1/20 0.40
BRD4 O60885 1/20 0.40
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
PIN1 Q13526 1/20 0.39

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
SCHEMBL22925624 0.81 NOTUM (0.62) NOTUMPDCD1CD274
SCHEMBL181974 0.75 NOTUM (0.67) NOTUMPDCD1CD274KDM4EALDH1A1
SCHEMBL28698600 0.73 NOTUM (0.47) NOTUMPDCD1CD274PGRXDH
SCHEMBL12209197 0.72 NOTUM (0.49) NOTUMPDCD1CD274IDO1BRD4
SCHEMBL22348268 0.72 SMN1; SMN2 (0.49) NOTUMPGRIDO1KDM4EALDH1A1
SCHEMBL29678302 0.70 TSHR (0.58) NOTUMPGRMAOBIDO1ALDH1A1
SCHEMBL1263144 0.70 TSHR (0.58) NOTUMPGRMAOBIDO1ALDH1A1
SCHEMBL10448419 0.70 NOTUM (0.47) NOTUMPDCD1CD274PGRXDH
SCHEMBL11625391 0.69 SMN1; SMN2 (0.59) NOTUMPDCD1CD274XDHPARP10
SCHEMBL12209194 0.69 F10 (0.44) NOTUMIDO1BRD4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120065063-A1 3-Aryl-4-(2,6-dimethylbenzylidene)isoxazol-5(4H)-ones as Fungicides BAYER CROPSCIENCE AG (DE) 2012-03-15 US disclosed
WO-2011161034-A1 3-ARYL-4-(2,6-DIMETHYLBENZYLIDENE)-ISOXAZOL-5(4H)-ONES AS FUNGICIDES BAYER CROPSCIENCE AG (DE) 2011-12-29 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 (1 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-20120065063-A1 3-Aryl-4-(2,6-dimethylbenzylidene)isoxazol-5(4H)-ones as Fungicides CYP4X1, CYP4Z1, HAAO NOTUM 1120/4885PDCD1 1209/4885CD274 1697/4885

“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.