SCHEMBL14814985

SCHEMBL14814985

O=C(O)N1CCN2C[C@@H](Nc3nccc(C(F)(F)F)n3)C[C@H]2C1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ HSD11B1 P28845 1/20 0.45
▸ HDAC8 Q9BY41 1/20 0.43
▸ PTGDR2 Q9Y5Y4 1/20 0.41
▸ SYK P43405 7/20 0.40
▸ TAS2R14 Q9NYV8 1/20 0.40
▸ SLC6A7 Q99884 1/20 0.40
▸ PKM P14618 2/20 0.38
▸ IDH1 O75874 2/20 0.37
▸ PRMT5 O14744 1/20 0.37
▸ WDR77 Q9BQA1 1/20 0.37
▸ HCRTR1 O43613 1/20 0.37
▸ HCRTR2 O43614 1/20 0.37
▸ IDH2 P48735 1/20 0.36
▸ CCNC P24863 1/20 0.36
▸ CDK8 P49336 1/20 0.36
▸ CA12 O43570 1/20 0.36
▸ CA1 P00915 1/20 0.36
▸ CA2 P00918 1/20 0.36
▸ CA9 Q16790 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
SCHEMBL14833380 1.00 HSD11B1 (0.45) HSD11B1HDAC8PTGDR2SYKTAS2R14
SCHEMBL14814596 0.82 CYP3A4 (0.45) HSD11B1TAS2R14IDH1HCRTR1HCRTR2
SCHEMBL14833328 0.82 CYP3A4 (0.45) HSD11B1TAS2R14IDH1HCRTR1HCRTR2
SCHEMBL14814937 0.82 HTR1A (0.43) HSD11B1HDAC8SYKSLC6A7CCNC
SCHEMBL14815283 0.79 PHGDH (0.40) HSD11B1SYKIDH1HCRTR1HCRTR2
SCHEMBL14814959 0.78 ADRB1 (0.43) HSD11B1HDAC8SYKIDH1IDH2
SCHEMBL14814958 0.77 CCR6 (0.46) HSD11B1HCRTR1HCRTR2
SCHEMBL14815130 0.76 DRD2 (0.42) HSD11B1HDAC8SYKIDH1IDH2
SCHEMBL14815290 0.72 HCRTR1 (0.42) HSD11B1HDAC8PTGDR2SYKTAS2R14
SCHEMBL30775331 0.70 IDH1 (0.57) HDAC8PTGDR2SYKIDH1IDH2

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
US-8669255-B2 Substituted octahydropyrrolo[1,2-a]pyrazines as calcium channel blockers ABBVIE INC. (US) 2014-03-11 — — US claimed
US-8669255-B2 Substituted octahydropyrrolo[1,2-a]pyrazines as calcium channel blockers ABBVIE INC. (US) 2014-03-11 — — US disclosed
US-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS ABBVIE INC. (US) 2013-04-04 — — US disclosed
WO-2013049164-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS ABBVIE INC. (US) 2013-04-04 — — 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-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS CACNA1C, CACNA1E, CACNA1D HSD11B1 2566/4885HDAC8 2020/4885PTGDR2 344/4885

“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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