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Sugi Predict / Compounds / SCHEMBL9900103

SCHEMBL9900103

SCHEMBL9900103

O=C(OC(=O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4cccc(F)c4)C3)CC2)cc1)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4ccccc4)C3)CC2)cc1

nearest known ligand 0.40

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ PTGER4 P35408 2/20 0.40
▸ PTGER2 P43116 1/20 0.40
▸ SCN9A Q15858 14/20 0.39
▸ CTSS P25774 1/20 0.36
▸ ROCK2 O75116 1/20 0.34
▸ ROCK1 Q13464 1/20 0.34

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
SCHEMBL9900101 0.94 PTGER4 (0.46) PTGER4PTGER2SCN9ACTSS
SCHEMBL9900400 0.92 SCN9A (0.42) PTGER4PTGER2SCN9ACTSSROCK2
SCHEMBL9900881 0.92 PTGER4 (0.47) PTGER4PTGER2SCN9ACTSS
SCHEMBL9901382 0.88 CYP3A4 (0.43) SCN9AROCK2ROCK1
SCHEMBL9900804 0.87 PTGER4 (0.41) PTGER4PTGER2SCN9AROCK2ROCK1
SCHEMBL15283287 0.87 OPRK1 (0.42) PTGER4PTGER2SCN9ACTSS
SCHEMBL9923526 0.87 OPRK1 (0.42) PTGER4PTGER2SCN9ACTSS
SCHEMBL9900754 0.87 OPRK1 (0.42) PTGER4PTGER2SCN9ACTSS
SCHEMBL9900478 0.86 PTGER4 (0.45) PTGER4PTGER2SCN9ACTSS
SCHEMBL9900494 0.86 PTGER4 (0.45) PTGER4PTGER2SCN9ACTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2649061-A1 PYRIDINE AMIDE DERIVATIVES AS EP4 RECEPTOR ANTAGONISTS Rottapharm S.p.A. (IT) 2013-10-16 — — EP claimed
WO-2012076063-A1 PYRIDINE AMIDE DERIVATIVES AS EP4 RECEPTOR ANTAGONISTS ROTTAPHARM S.P.A. (IT) 2012-06-14 — — WO claimed
EP-2649061-A1 PYRIDINE AMIDE DERIVATIVES AS EP4 RECEPTOR ANTAGONISTS Rottapharm S.p.A. (IT) 2013-10-16 — — EP disclosed
WO-2012076063-A1 PYRIDINE AMIDE DERIVATIVES AS EP4 RECEPTOR ANTAGONISTS ROTTAPHARM S.P.A. (IT) 2012-06-14 — — WO disclosed