SCHEMBL469046

SCHEMBL469046

C[C@@H](CN1CCSCC1)[C@@H](N)c1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
GFER P55789 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
DPP4 P27487 3/20 0.42
GAA P10253 1/20 0.40
CYP2A13 Q16696 1/20 0.37
CYP2D6 P10635 1/20 0.37

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
SCHEMBL469005 0.85 POLB (0.48) KDM4EALDH1A1GFERL3MBTL1DPP4
SCHEMBL2608083 0.84 POLB (0.47) KDM4EALDH1A1GFERL3MBTL1DPP4
SCHEMBL2608048 0.83 GAA (0.59) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL469032 0.81 ALDH1A1 (0.45) KDM4EALDH1A1GFERL3MBTL1GAA
SCHEMBL469006 0.81 SIGMAR1 (0.47) KDM4EALDH1A1GFERL3MBTL1DPP4
SCHEMBL469061 0.81 MEN1 (0.51) KDM4EALDH1A1GFERL3MBTL1
SCHEMBL2608079 0.80 CYP1A2 (0.42) KDM4EALDH1A1GFERL3MBTL1DPP4
SCHEMBL2608082 0.80 SIGMAR1 (0.52) KDM4EALDH1A1CYP2D6
SCHEMBL468955 0.80 KDM4E (0.41) KDM4EALDH1A1GFERL3MBTL1DPP4
SCHEMBL469062 0.80 CCR5 (0.43) KDM4EALDH1A1GFERL3MBTL1CYP2D6

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 9 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-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
WO-2009001132-A1 PYRAZINONE DERIVATIVES AND THEIR USE IN THE TREATMENT OF LUNG DISEASES ASTRAZENECA AB (SE) 2008-12-31 WO 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 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
US-20130012523-A1 PYRAZINONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES CYP3A7, CYP3A5, CYP2C19 KDM4E 2515/4885ALDH1A1 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.