SCHEMBL17433405

SCHEMBL17433405

FC(F)(F)c1ccc(/C=C/c2cc3ccc(Br)cc3[nH]2)cc1

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
AHR P35869 1/20 0.42
PTGS1 P23219 1/20 0.42
PRMT1 Q99873 2/20 0.41
NQO2 P16083 1/20 0.41
GPR183 P32249 2/20 0.40
THRB P10828 1/20 0.39
ERBB2 P04626 2/20 0.38
HDAC3 O15379 1/20 0.37
ADAM17 P78536 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC10 Q969S8 1/20 0.37
HDAC11 Q96DB2 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
HDAC5 Q9UQL6 1/20 0.37
CYP1A2 P05177 1/20 0.36

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
SCHEMBL19181228 1.00 AHR (0.42) AHRPTGS1PRMT1NQO2GPR183
SCHEMBL17422755 0.87 PRMT1 (0.48) AHRPRMT1GPR183
SCHEMBL17422756 0.87 PRMT1 (0.48) AHRPRMT1GPR183
SCHEMBL17433392 0.84 PRMT1 (0.44) PTGS1PRMT1GPR183
SCHEMBL19180054 0.84 PRMT1 (0.44) PTGS1PRMT1GPR183
SCHEMBL17433388 0.82 AHR (0.45) AHRPRMT1
SCHEMBL17433412 0.81 PRMT1 (0.44) AHRPRMT1GPR183
SCHEMBL19181915 0.81 PRMT1 (0.44) AHRPRMT1GPR183
SCHEMBL17433481 0.81 TUBB4A (0.46) PRMT1CYP1A2
SCHEMBL28850023 0.80 NPBWR1 (0.43) PRMT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170216252-A1 ANTI-BACTERIAL PYRUVATE KINASE MODULATOR COMPOUNDS, COMPOSITIONS, USES AND METHODS SIMON FRASER UNIVERSITY (CA) 2017-08-03 US disclosed
US-20170216252-A1 ANTI-BACTERIAL PYRUVATE KINASE MODULATOR COMPOUNDS, COMPOSITIONS, USES AND METHODS SIMON FRASER UNIVERSITY (CA) 2017-08-03 US disclosed
WO-2016004513-A1 ANTI-BACTERIAL PYRUVATE KINASE MODULATOR COMPOUNDS, COMPOSITIONS, USES AND METHODS SIMON FRASER UNIVERSITY (CA) 2016-01-14 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-20170216252-A1 ANTI-BACTERIAL PYRUVATE KINASE MODULATOR COMPOUNDS, COMPOSITIONS, USES AND METHODS PDK1, PDK3, PDK2 AHR 4643/4885PTGS1 546/4885PRMT1 2208/4885

“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.