SCHEMBL468954

SCHEMBL468954

C[C@@H](CNC1CC1)[C@@H](N)c1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.43
DPP4 P27487 2/20 0.42
GAA P10253 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
AOC3 Q16853 1/20 0.41
LMNA P02545 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
SCN1A P35498 1/20 0.40
SCN2A Q99250 1/20 0.40
SCN3A Q9NY46 1/20 0.40
SOS1 Q07889 1/20 0.40
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38

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
SCHEMBL468963 0.90 SOS1 (0.55) KDM4EDPP4GAAL3MBTL1LMNA
SCHEMBL13559371 0.79 KDM4E (0.42) KDM4EGAAL3MBTL1LMNACYP1A2
SCHEMBL438691 0.76 KDM4E (0.40) KDM4EGAAL3MBTL1LMNACYP1A2
SCHEMBL2087751 0.76 SOS1 (0.51) KDM4EGAAL3MBTL1LMNACYP1A2
SCHEMBL2608085 0.74 DPP4 (0.46) KDM4EDPP4L3MBTL1AOC3LMNA
SCHEMBL468965 0.72 DPP4 (0.45) DPP4AOC3CYP2D6
SCHEMBL5575374 0.71 KDM4E (0.59) KDM4EGAAL3MBTL1LMNACYP1A2
SCHEMBL9350980 0.71 KDM4E (0.59) KDM4EGAAL3MBTL1LMNACYP1A2
SCHEMBL27594612 0.71 KDM4E (0.51) KDM4EGAAL3MBTL1LMNACYP1A2
Hydrochloric Acid SCHEMBL14126826 0.70 KDM4E (0.71) KDM4EL3MBTL1AOC3

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 1788/4885DPP4 1151/4885GAA 1308/4885
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 450/4885DPP4 715/4885GAA 1796/4885
US-20150073136-A1 PYRAZINONE DERIVATIVES CYP3A7, CYP3A4, CYP2D6 KDM4E 2253/4885DPP4 380/4885GAA 3504/4885
US-20130012523-A1 PYRAZINONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES CYP3A7, CYP3A5, CYP2C19 KDM4E 2515/4885DPP4 178/4885GAA 3271/4885

“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.