SCHEMBL16301303

SCHEMBL16301303

Cc1ccc(-c2c[nH]nc2C(F)(F)F)c(C)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HSP90AB1 P08238 2/20 0.40
▸ ALPL P05186 2/20 0.38
▸ CA9 Q16790 1/20 0.37
▸ HPGD P15428 2/20 0.36
▸ MAPT P10636 3/20 0.36
▸ GAA P10253 1/20 0.36
▸ GPBAR1 Q8TDU6 1/20 0.35
▸ PTGS1 P23219 1/20 0.34
▸ PTGS2 P35354 1/20 0.34
▸ LMNA P02545 2/20 0.34
▸ PDE3B Q13370 1/20 0.33
▸ PDE3A Q14432 1/20 0.33
▸ GPR3 P46089 1/20 0.33
▸ KIF11 P52732 1/20 0.32
▸ KDM4E B2RXH2 2/20 0.32
▸ MEN1 O00255 2/20 0.32
▸ KMT2A Q03164 2/20 0.32
▸ NPC1 O15118 1/20 0.32
▸ ATM Q13315 1/20 0.32
▸ HTT P42858 2/20 0.31

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
SCHEMBL16852269 0.82 LMNA (0.45) PTGS1LMNAPDK2
SCHEMBL27924077 0.81 — —
SCHEMBL21262444 0.78 ENPP1 (0.43) HPGDMAPTLMNAPDE3BPDE3A
SCHEMBL17795211 0.72 PDE3B (0.40) MAPTPTGS1PTGS2PDE3BPDE3A
SCHEMBL2195834 0.70 HTT (0.31) HTT
SCHEMBL4715174 0.70 ALPL (0.42) HSP90AB1ALPLCA9HPGDMAPT
SCHEMBL24896633 0.70 DGAT1 (0.36) HPGDMAPTMEN1KMT2ASMN1; SMN2
SCHEMBL30384843 0.70 DGAT1 (0.36) HPGDMAPTMEN1KMT2ASMN1; SMN2
SCHEMBL278789 0.70 GAA (0.47) HSP90AB1MAPTGAAGPBAR1PTGS1
SCHEMBL3043421 0.70 TDP1 (0.52) ALPLCA9MAPTGAALMNA

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-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 HSP90AB1 1301/4885ALPL 4680/4885CA9 4360/4885
US-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels KCNJ2, KCNJ5, KCNJ1 HSP90AB1 1301/4885ALPL 4680/4885CA9 4360/4885
US-20120196869-A1 PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS KCNJ2, KCNJ5, KCNJ1 HSP90AB1 1301/4885ALPL 4680/4885CA9 4360/4885

“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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