SCHEMBL438819

SCHEMBL438819

[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN1CCCCC1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.44
ALDH1A1 P00352 3/20 0.41
GFER P55789 2/20 0.41
KDM4E B2RXH2 2/20 0.41
MITF O75030 1/20 0.41
HTT P42858 1/20 0.41
RAB9A P51151 1/20 0.41
PAX8 Q06710 1/20 0.41
ATM Q13315 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
NPC1 O15118 1/20 0.40
LTA4H P09960 1/20 0.40
CYP2D6 P10635 2/20 0.39
TSHR P16473 2/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C19 P33261 1/20 0.39
OPRK1 P41145 1/20 0.39

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 0.98 POLB (0.45) POLBALDH1A1GFERKDM4EMITF
SCHEMBL436952 0.88 GAA (0.50) POLBALDH1A1GFERKDM4ESMN1; SMN2
SCHEMBL438623 0.87 GAA (0.55) POLBALDH1A1GFERKDM4EMEN1
SCHEMBL436907 0.85 MEN1 (0.42) ALDH1A1GFERKDM4EMEN1KMT2A
SCHEMBL438879 0.85 KDM4E (0.39) POLBALDH1A1GFERKDM4EL3MBTL1
SCHEMBL435990 0.85 SIGMAR1 (0.43) ALDH1A1GFERKDM4EMEN1KMT2A
SCHEMBL436940 0.85 MEN1 (0.48) POLBALDH1A1GFERKDM4EMITF
SCHEMBL438868 0.84 SIGMAR1 (0.49) ALDH1A1KDM4EMEN1KMT2ACYP2D6
SCHEMBL438165 0.84 CYP1A2 (0.40) ALDH1A1GFERKDM4EMEN1KMT2A
SCHEMBL438171 0.84 KDM4E (0.38) POLBALDH1A1GFERKDM4EL3MBTL1

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 7 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-20130012523-A1 PYRAZINONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES BROUGH STEPHEN (GB) 2013-01-10 US disclosed
US-8299246-B2 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) 2012-10-30 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 (4 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 POLB 1833/4885ALDH1A1 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 POLB 3158/4885ALDH1A1 243/4885GFER 3285/4885
US-20150073136-A1 PYRAZINONE DERIVATIVES CYP3A7, CYP3A4, CYP2D6 POLB 2034/4885ALDH1A1 466/4885GFER 2934/4885
US-20130012523-A1 PYRAZINONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES CYP3A7, CYP3A5, CYP2C19 POLB 3236/4885ALDH1A1 484/4885GFER 3708/4885

“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.