Sugi Predict

Sugi Predict / Compounds / SCHEMBL438171

SCHEMBL438171

SCHEMBL438171

[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN1CCC(F)(F)CC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ GFER P55789 1/20 0.38
▸ L3MBTL1 Q9Y468 1/20 0.38
▸ GAA P10253 1/20 0.36
▸ CYP2D6 P10635 4/20 0.36
▸ OPRL1 P41146 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ CYP1A2 P05177 2/20 0.33
▸ OPRM1 P35372 1/20 0.33
▸ OPRD1 P41143 1/20 0.33
▸ OPRK1 P41145 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ NFKB1 P19838 1/20 0.33
▸ MAPK1 P28482 1/20 0.33
▸ GRIN2D O15399 1/20 0.33
▸ GRIN3B O60391 1/20 0.33
▸ ADRA1D P25100 1/20 0.33
▸ ADRA1A P35348 1/20 0.33
▸ ADRA1B P35368 1/20 0.33

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
SCHEMBL435963 0.85 POLB (0.45) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL438871 0.84 ALDH1A1 (0.45) KDM4EALDH1A1GFERL3MBTL1POLB
SCHEMBL436909 0.84 CYP2D6 (0.39) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL438819 0.84 POLB (0.44) KDM4EALDH1A1GFERL3MBTL1CYP2D6
SCHEMBL438165 0.83 CYP1A2 (0.40) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL438623 0.83 GAA (0.55) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL438879 0.82 KDM4E (0.39) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL436940 0.82 MEN1 (0.48) KDM4EALDH1A1GFERL3MBTL1POLB
SCHEMBL436907 0.82 MEN1 (0.42) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL435990 0.82 SIGMAR1 (0.43) KDM4EALDH1A1GFERL3MBTL1GAA

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-20150073136-A1 PYRAZINONE DERIVATIVES ASTRAZENECA AB (SE) 2015-03-12 — — US disclosed
US-8889692-B2 Pyrazinone derivatives, pharmaceutically acceptance salts thereof and their uses ASTRAZENECA AB (SE) 2014-11-18 — — US disclosed
US-20120214822-A1 N-CYCLOPROPYL-3-FLUORO-5-[3-[[1-[2-[2- [(2-HYDROXETHYL)AMINO] ETHOXY]PHENYL] CYCLOPROPYL] AMINO]-2-OXO- 1 (2H)-PYRAZINYL]-4-METHYL-BENZAMIDE, OR PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES ASTRAZENECA AB (SE) 2012-08-23 — — US disclosed
US-8163905-B2 Compounds and their uses 708 ASTRAZENECA AB (SE) 2012-04-24 — — US disclosed
US-20120065214-A1 COMPOUNDS AND THEIR USES 708 ASTRAZENECA AB (SE) 2012-03-15 — — 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 (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-20120065214-A1 COMPOUNDS AND THEIR USES 708 CYP3A7, CYP2C8, CYP2C18 KDM4E 1788/4885ALDH1A1 340/4885GFER 2095/4885
US-20120214822-A1 N-CYCLOPROPYL-3-FLUORO-5-[3-[[1-[2-[2- [(2-HYDROXETHYL)AMINO] ETHOXY]PHENYL] CYCLOPROPYL] AMINO]-2-OXO- 1 (2H)-PYRAZINYL]-4-METHYL-BENZAMIDE, OR PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, H1-0, CYP3A5 KDM4E 450/4885ALDH1A1 243/4885GFER 3285/4885
US-20150073136-A1 PYRAZINONE DERIVATIVES CYP3A7, CYP3A4, CYP2D6 KDM4E 2253/4885ALDH1A1 466/4885GFER 2934/4885

“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.