SCHEMBL435963

SCHEMBL435963

[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN1CCCC1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.45
ALDH1A1 P00352 4/20 0.42
GFER P55789 2/20 0.42
MITF O75030 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
HTT P42858 1/20 0.42
RAB9A P51151 1/20 0.42
PAX8 Q06710 1/20 0.42
ATM Q13315 1/20 0.42
KDM4E B2RXH2 2/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
NPC1 O15118 1/20 0.41
LTA4H P09960 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
TSHR P16473 1/20 0.40
CYP2C19 P33261 1/20 0.40
OPRK1 P41145 1/20 0.40
GAA P10253 1/20 0.40
LMNA P02545 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
SCHEMBL438819 0.98 POLB (0.44) POLBALDH1A1GFERMITFSMN1; SMN2
SCHEMBL436952 0.89 GAA (0.50) POLBALDH1A1GFERSMN1; SMN2KDM4E
SCHEMBL438623 0.88 GAA (0.55) POLBALDH1A1GFERKDM4EL3MBTL1
SCHEMBL438879 0.87 KDM4E (0.39) POLBALDH1A1GFERKDM4EL3MBTL1
SCHEMBL436907 0.87 MEN1 (0.42) ALDH1A1GFERKDM4EL3MBTL1CYP2D6
SCHEMBL436940 0.87 MEN1 (0.48) POLBALDH1A1GFERMITFSMN1; SMN2
SCHEMBL435990 0.87 SIGMAR1 (0.43) ALDH1A1GFERKDM4EL3MBTL1GAA
SCHEMBL438868 0.85 SIGMAR1 (0.49) ALDH1A1KDM4ECYP3A4CYP2D6LMNA
SCHEMBL438165 0.85 CYP1A2 (0.40) ALDH1A1GFERKDM4EL3MBTL1CYP3A4
SCHEMBL438171 0.85 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.