SCHEMBL14815318

SCHEMBL14815318

O=C(CCCC(F)(F)F)N1CC[C@@H]2CC[C@@H](Nc3cccc(C(F)(F)F)n3)N2C1

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ HCRTR2 O43614 2/20 0.38
▸ HCRTR1 O43613 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ HSD11B1 P28845 1/20 0.38
▸ IRAK4 Q9NWZ3 5/20 0.36
▸ EPHX2 P34913 1/20 0.36
▸ BTK Q06187 1/20 0.35

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
SCHEMBL14815301 0.94 EPHX2 (0.41) HCRTR2HCRTR1EPHX2
SCHEMBL14815100 0.89 HCRTR2 (0.41) HCRTR2HCRTR1CYP3A4CYP2D6CYP2C9
SCHEMBL14815323 0.85 HCRTR2 (0.43) HCRTR2HCRTR1CYP3A4CYP2D6CYP2C9
SCHEMBL14815549 0.83 EPHX2 (0.41) HCRTR2HCRTR1CYP3A4CYP2D6CYP2C9
SCHEMBL14815213 0.81 HCRTR2 (0.41) HCRTR2HCRTR1CYP3A4CYP2D6CYP2C9
SCHEMBL14815401 0.80 MGLL (0.37) HCRTR2IRAK4
SCHEMBL14815468 0.77 EPHX2 (0.46) HCRTR2HCRTR1CYP3A4CYP2D6CYP2C9
SCHEMBL14815186 0.75 CYP3A4 (0.42) HCRTR2HCRTR1CYP3A4CYP2D6CYP2C9
SCHEMBL14815518 0.74 PHGDH (0.41) HCRTR2HCRTR1
SCHEMBL14815099 0.74 EPHX2 (0.39) EPHX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS ABBVIE INC. (US) 2013-04-04 — — US claimed

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-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS CACNA1C, CACNA1E, CACNA1D HCRTR2 434/4885HCRTR1 654/4885CYP3A4 968/4885

“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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