SCHEMBL16502020

SCHEMBL16502020

COc1cc(OC(C)(C)C#N)c(OC)cc1C

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TAAR1 Q96RJ0 1/20 0.36
▸ MEN1 O00255 3/20 0.34
▸ KMT2A Q03164 3/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ CASP1 P29466 2/20 0.33
▸ HSD17B10 Q99714 2/20 0.33
▸ KDM4E B2RXH2 2/20 0.33
▸ ALDH1A1 P00352 2/20 0.33
▸ MAPT P10636 2/20 0.33
▸ GLA P06280 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ PDE4A P27815 1/20 0.33
▸ PDE4B Q07343 1/20 0.33
▸ PDE4C Q08493 1/20 0.33
▸ PDE4D Q08499 1/20 0.33
▸ AR P10275 1/20 0.33
▸ EGFR P00533 1/20 0.33
▸ SRC P12931 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL12180596 0.77 ACHE (0.57) MEN1KMT2AL3MBTL1CASP1HSD17B10
SCHEMBL15801242 0.76 AR (0.43) CASP1HSD17B10ALDH1A1MAPTGAA
SCHEMBL3677762 0.76 TAAR1 (0.52) TAAR1MEN1KMT2AL3MBTL1CASP1
Acetonitrile SCHEMBL6315753 0.74 TAAR1 (0.47) TAAR1MEN1KMT2AL3MBTL1CASP1
SCHEMBL2954181 0.71 TAAR1 (0.56) TAAR1MEN1KMT2AL3MBTL1CASP1
SCHEMBL2593258 0.69 CA12 (0.65) ALDH1A1MAPTPDE4APDE4BPDE4C
SCHEMBL12330214 0.68 TAAR1 (0.48) TAAR1MEN1KMT2AL3MBTL1KDM4E
SCHEMBL1039728 0.67 AR (0.54) KDM4EALDH1A1ARSRC
SCHEMBL13387367 0.67 ALDH1A1 (0.46) TAAR1KDM4EALDH1A1ARSRC
SCHEMBL18784028 0.67 CYP3A4 (0.42) KDM4EALDH1A1MAPTGAASRC

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-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-15 — — 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-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS KCNJ2, TRPV1, KCNJ1 TAAR1 538/4885MEN1 2956/4885KMT2A 2425/4885

“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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