SCHEMBL14816013

SCHEMBL14816013

COc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 1/20 0.44
▸ TDP1 Q9NUW8 1/20 0.44
▸ SMN1; SMN2 Q16637 4/20 0.41
▸ ALDH1A1 P00352 2/20 0.41
▸ HCRTR1 O43613 1/20 0.41
▸ HCRTR2 O43614 1/20 0.41
▸ HSD17B10 Q99714 1/20 0.39
▸ DRD2 P14416 1/20 0.38
▸ ADRA1D P25100 1/20 0.38
▸ ADRA1A P35348 1/20 0.38
▸ ADRA1B P35368 1/20 0.38
▸ TSHR P16473 2/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ MAPT P10636 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ KMT2A Q03164 1/20 0.37
▸ SLC6A9 P48067 1/20 0.36
▸ GAA P10253 2/20 0.36
▸ ALPL P05186 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
SCHEMBL15462485 0.94 ALDH1A1 (0.49) NPC1TDP1SMN1; SMN2ALDH1A1HCRTR1
SCHEMBL14815970 0.94 ALDH1A1 (0.49) NPC1TDP1SMN1; SMN2ALDH1A1HCRTR1
SCHEMBL14815884 0.90 SCN3A (0.40) ALDH1A1TSHRMEN1KMT2ASCN3A
SCHEMBL14815998 0.90 SCN3A (0.37) ALDH1A1HCRTR1HCRTR2TSHRMEN1
SCHEMBL15462531 0.90 SCN3A (0.37) ALDH1A1HCRTR1HCRTR2TSHRMEN1
SCHEMBL14833334 0.89 EPHX2 (0.39) ALDH1A1HCRTR1HCRTR2TSHRMEN1
SCHEMBL14815992 0.89 MEN1 (0.45) SMN1; SMN2ALDH1A1HCRTR1HCRTR2TSHR
SCHEMBL14816228 0.89 EPHX2 (0.39) ALDH1A1HCRTR1HCRTR2TSHRMEN1
SCHEMBL15462411 0.89 MEN1 (0.45) SMN1; SMN2ALDH1A1HCRTR1HCRTR2TSHR
SCHEMBL15462415 0.89 NPC1 (0.58) NPC1TDP1ALDH1A1MEN1LMNA

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-8648074-B2 Substituted octahydropyrrolo[1,2-a]pyrazine sulfonamides as calcium channel blockers ABBVIE INC. (US) 2014-02-11 — — US claimed
US-20130085141-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINE SULFONAMIDES AS CALCIUM CHANNEL BLOCKERS ABBVIE INC. (US) 2013-04-04 — — US claimed
US-8648074-B2 Substituted octahydropyrrolo[1,2-a]pyrazine sulfonamides as calcium channel blockers ABBVIE INC. (US) 2014-02-11 — — US disclosed
US-20130085141-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINE SULFONAMIDES AS CALCIUM CHANNEL BLOCKERS ABBVIE INC. (US) 2013-04-04 — — 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 (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-20130085141-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINE SULFONAMIDES AS CALCIUM CHANNEL BLOCKERS CACNA1C, CACNA1D, CACNA1A NPC1 2170/4885TDP1 3843/4885SMN1; SMN2 1986/4885

“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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