SCHEMBL4514434

SCHEMBL4514434

COC(=O)C(C)(C)Oc1ccc2c(c1)CCNC2

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ASIC3 Q9UHC3 1/20 0.41
▸ PNMT P11086 2/20 0.40
▸ HRH3 Q9Y5N1 1/20 0.40
▸ MELK Q14680 1/20 0.40
▸ F2 P00734 1/20 0.40
▸ PLG P00747 1/20 0.40
▸ PLAU P00749 1/20 0.40
▸ PLAT P00750 1/20 0.40
▸ KLKB1 P03952 1/20 0.40
▸ PRSS1 P07477 1/20 0.40
▸ CD274 Q9NZQ7 2/20 0.39
▸ DRD2 P14416 1/20 0.39
▸ DRD3 P35462 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
SCHEMBL4519555 0.95 PNMT (0.46) PNMTMELK
SCHEMBL4982190 0.86 PPARA (0.45) ASIC3PNMTHRH3CD274DRD2
SCHEMBL5256841 0.81 PNMT (0.48) PNMT
SCHEMBL1076918 0.81 PPARA (0.51) PNMT
SCHEMBL13962593 0.80 ASIC3 (0.50) ASIC3PNMTHRH3CD274DRD2
SCHEMBL12151279 0.78 PPARA (0.53) HRH3
SCHEMBL4514738 0.77 PARP11 (0.49) —
SCHEMBL4518538 0.77 PARP10 (0.49) DRD2
Oxalic Acid SCHEMBL7199943 0.76 CD274 (0.52) ASIC3PNMTHRH3CD274DRD2
SCHEMBL532484 0.75 CD274 (0.59) ASIC3PNMTHRH3CD274DRD2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090012097-A1 Polycyclic 1,2,3,4-Tetrahydro-Isoquinoline Derivatives and Compositions Comprising Them As Ppar Modulators IRM LLC (BM) 2009-01-08 — — US disclosed
US-20090012097-A1 Polycyclic 1,2,3,4-Tetrahydro-Isoquinoline Derivatives and Compositions Comprising Them As Ppar Modulators IRM LLC (BM) 2009-01-08 — — US disclosed
US-20090012097-A1 Polycyclic 1,2,3,4-Tetrahydro-Isoquinoline Derivatives and Compositions Comprising Them As Ppar Modulators IRM LLC (BM) 2009-01-08 — — US disclosed
EP-1979347-A2 POLYCYCLIC 1,2,3,4-TETRAHYDRO-ISOQUINOLINE DERIVATIVES AND COMPOSITIONS COMPRISING THEM AS PPAR MODULATORS IRM LLC (BM) 2008-10-15 — — EP disclosed
WO-2007089557-A2 POLYCYCLIC 1, 2, 3, 4 -TETRAHYDRO- ISOQUINOLINE DERIVATIVES AND COMPOSITIONS COMPRISING THEM AS PPAR MODULATORS IRM LLC (BM) 2007-08-09 — — 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-20090012097-A1 Polycyclic 1,2,3,4-Tetrahydro-Isoquinoline Derivatives and Compositions Comprising Them As Ppar Modulators PPARG, PPARD, PPARA ASIC3 2657/4885PNMT 2445/4885HRH3 3420/4885

“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.

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