SCHEMBL4251935

SCHEMBL4251935

C=C1OB(c2cnn(CC(=O)OCC)c2)OC1(C)C

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 1/20 0.38
JAK1 P23458 14/20 0.36
JAK2 O60674 8/20 0.36
TYK2 P29597 7/20 0.36
JAK3 P52333 3/20 0.35
MAPK1 P28482 1/20 0.33
GSK3A P49840 1/20 0.33
GSK3B P49841 1/20 0.33
SMN1; SMN2 Q16637 1/20 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
SCHEMBL4258112 0.88 FFAR1 (0.39) FFAR1SMN1; SMN2
SCHEMBL938503 0.83 FFAR1 (0.54) FFAR1JAK1JAK2TYK2JAK3
SCHEMBL13100015 0.80 FFAR1 (0.43) FFAR1
SCHEMBL11929413 0.80 FFAR1 (0.36) FFAR1
SCHEMBL13165395 0.80 FFAR1 (0.32) FFAR1
SCHEMBL10280187 0.80 FFAR1 (0.38) FFAR1
SCHEMBL13039625 0.79 FFAR1 (0.33) FFAR1
SCHEMBL12949820 0.78 ALDH1A1 (0.36) FFAR1JAK1JAK2TYK2JAK3
SCHEMBL10280195 0.77 FFAR1 (0.43) FFAR1JAK1JAK2TYK2JAK3
SCHEMBL9888234 0.75 FFAR1 (0.39) FFAR1

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-20120115861-A1 AMINOPYRIDINE DERIVATIVES FOR TREATING TUMORS AND INFLAMMATORY DISEASES MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-05-10 US disclosed
US-20110178053-A1 AZACARBOLINE DERIVATIVES, PREPARATION METHOD THEREOF AND THERAPEUTIC USE OF SAME SANOFI-AVENTIS (FR) 2011-07-21 US 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-20110178053-A1 AZACARBOLINE DERIVATIVES, PREPARATION METHOD THEREOF AND THERAPEUTIC USE OF SAME AOC3, CBR3, IDH3B FFAR1 2345/4885JAK1 393/4885JAK2 182/4885
US-20120115861-A1 AMINOPYRIDINE DERIVATIVES FOR TREATING TUMORS AND INFLAMMATORY DISEASES PDK1, PDK2, PDK4 FFAR1 1676/4885JAK1 212/4885JAK2 67/4885

“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.