SCHEMBL11951673

SCHEMBL11951673

Cc1cc(C(C)C)ncc1OC(C)C

nearest known ligand 0.33

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ P2RX3 P56373 1/20 0.33
▸ P2RX2 Q9UBL9 1/20 0.33
▸ TLR8 Q9NR97 1/20 0.31
▸ MCHR1 Q99705 1/20 0.31
▸ RXRA P19793 1/20 0.30
▸ PIK3C3 Q8NEB9 1/20 0.30

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
SCHEMBL11962336 0.80 UHRF1 (0.43) P2RX3P2RX2TLR8MCHR1PIK3C3
SCHEMBL20625142 0.77 ALOX5AP (0.33) P2RX3P2RX2TLR8MCHR1PIK3C3
SCHEMBL12828162 0.77 CYP3A4 (0.33) P2RX3P2RX2
SCHEMBL20845912 0.76 NNMT (0.45) P2RX3P2RX2PIK3C3
SCHEMBL12895995 0.74 NOS3 (0.46) —
SCHEMBL22725593 0.74 NOS3 (0.32) —
SCHEMBL12848422 0.73 NOS3 (0.34) P2RX3P2RX2
SCHEMBL11894710 0.72 KMO (0.46) RXRA
SCHEMBL13475557 0.71 LMNA (0.37) TLR8MCHR1
SCHEMBL14183063 0.71 P2RX3 (0.40) P2RX3P2RX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMA (US) 2017-05-25 — — US disclosed
US-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMA (US) 2017-05-25 — — US disclosed
US-9511067-B2 Substituted spiro[piperidine-4,1'-pyrrolo[1,2-a]pyrazine]s as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-12-06 — — US disclosed
US-20150174127-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMACEUTICALS (SAN DIEGO) LLC 2015-06-25 — — US disclosed
US-8916565-B2 Pyrrolopyrazine-spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-12-23 — — US disclosed
US-20120196869-A1 PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED 2012-08-02 — — 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 (3 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-20150174127-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels KCNJ2, KCNJ5, KCNJ1 P2RX3 147/4885P2RX2 139/4885TLR8 4502/4885
US-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels KCNJ2, KCNJ5, KCNJ1 P2RX3 147/4885P2RX2 139/4885TLR8 4502/4885
US-20120196869-A1 PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS KCNJ2, KCNJ5, KCNJ1 P2RX3 147/4885P2RX2 139/4885TLR8 4502/4885

“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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