SCHEMBL2601700

SCHEMBL2601700

CCCCOCC(=O)CC(=O)OCC

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MGAM O43451 1/20 0.50
GAA P10253 1/20 0.50
SI P14410 1/20 0.50
MGAM2 Q2M2H8 1/20 0.50
FAAH O00519 2/20 0.46
CES2 O00748 2/20 0.44
ALDH1A1 P00352 3/20 0.41
PLA2G4B P0C869 3/20 0.39
ATM Q13315 1/20 0.38
MAPT P10636 2/20 0.38
HSD17B10 Q99714 1/20 0.38
EPHX2 P34913 1/20 0.38
TRPA1 O75762 1/20 0.38
TSHR P16473 1/20 0.38
NAAA Q02083 1/20 0.37
DGKA P23743 1/20 0.37
CYP1A2 P05177 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
SCHEMBL27734872 0.98 GAA (0.48) MGAMGAASIMGAM2FAAH
SCHEMBL17144690 0.95 FAAH (0.53) MGAMGAASIMGAM2FAAH
SCHEMBL11194747 0.91 FAAH (0.56) FAAHCES2ALDH1A1PLA2G4BATM
SCHEMBL7892333 0.89 GAA (0.50) MGAMGAASIMGAM2FAAH
SCHEMBL129596 0.89 GAA (0.54) MGAMGAASIMGAM2FAAH
SCHEMBL7892352 0.86 GAA (0.47) MGAMGAASIMGAM2FAAH
SCHEMBL2601411 0.85 CES2 (0.47) MGAMGAASIMGAM2FAAH
SCHEMBL546058 0.84 CES2 (0.50) MGAMGAASIMGAM2CES2
SCHEMBL11385627 0.84 GAA (0.64) MGAMGAASIMGAM2FAAH
SCHEMBL18256120 0.84 GAA (0.48) MGAMGAASIMGAM2FAAH

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 33 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170349587-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG SHIONOGI & CO., LTD. (JP) 2017-12-07 US disclosed
US-9815835-B2 Substituted polycyclic carbamolypyridone derivative SHIONOGI & CO., LTD. (JP) 2017-11-14 US disclosed
US-9802959-B2 Method of producing (4R,12aS)-7,9-dihalo-4-methyl-3,4,12,12a-tetrahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-6,8-diones SHIONOGI & CO., LTD. (JP) 2017-10-31 US disclosed
US-9758515-B2 Substituted polycyclic carbamoyl pyridone derivative prodrug SHIONOGI & CO., LTD. (JP) 2017-09-12 US disclosed
US-20170240564-A1 METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2017-08-24 US disclosed
US-20170218353-A1 Ligand-Directed Covalent Modification of Protein CELGENE CAR LLC (BM) 2017-08-03 US disclosed
US-9650394-B2 Methods of producing substituted (3S,11aR)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-Hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamides SHIONOGI & CO., LTD. (JP) 2017-05-16 US disclosed
EP-3127908-A2 PROCESS FOR PREPARING COMPOUND HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD (JP) 2017-02-08 EP disclosed
US-20160368921-A1 SUBSTITUTED POLYCYCLIC CARBAMOLYPYRIDONE DERIVATIVE SHIONOGI & CO (JP) 2016-12-22 US disclosed
US-9505783-B2 Method of producing pyrone and pyridone derivatives SHIONOGI & CO., LTD. (JP) 2016-11-29 US disclosed
US-8865907-B2 Method of producing pyrone and pyridone derivatives SHIONOGI & CO., LTD. (JP) 2014-10-21 US disclosed
US-20140011995-A1 Process for Preparing Compound Having HIV Integrase Inhibitory Activity SHINOGI & CO., LTD (JP) 2014-01-09 US disclosed
EP-2620436-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG Shionogi&Co., Ltd. (JP) 2013-07-31 EP disclosed
US-20120184734-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE SHIONOGI & CO., LTD. (JP) 2012-07-19 US disclosed
EP-2444400-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE Shionogi&Co., Ltd. (JP) 2012-04-25 EP disclosed
WO-2007051062-A2 SUBSTITUTED DIHYDROPYRIDINES AND METHODS OF USE CHEMOCENTRYX, INC. (US) 2007-05-03 WO disclosed
US-4414400-A FROM 4-HALOACETOACETIC ESTER, CYCLIZING ETHER CLEAVAGE OF 4-TERT-BUTOXYACETOACETIC ESTER LONZA LTD. (CH) 1983-11-08 US disclosed
US-4020178-A 1,4-Dihydropyridine esters used as coronary dilators and anti-hypertensives BAYER AKTIENGESELLSCHAFT (DT) 1977-04-26 US disclosed
US-3974278-A 1,4-Dihydropyridine esters BAYER AKTIENGESELLSCHAFT (DT) 1976-08-10 US disclosed
US-3971796-A 1,4-Dihydropyridine esters BAYER AKTIENGESELLSCHAFT (DT) 1976-07-27 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 (6 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-20160368921-A1 SUBSTITUTED POLYCYCLIC CARBAMOLYPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 MGAM 1475/4885GAA 922/4885SI 1045/4885
US-20120184734-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 MGAM 1427/4885GAA 950/4885SI 1009/4885
US-20170240564-A1 METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY XDH, DRD4, PYM1 MGAM 3310/4885GAA 2510/4885SI 2135/4885
US-20140011995-A1 Process for Preparing Compound Having HIV Integrase Inhibitory Activity DRD4, XDH, CCND2 MGAM 3087/4885GAA 2421/4885SI 1733/4885
US-20170349587-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG PREP, UNG, DPP4 MGAM 1649/4885GAA 1254/4885SI 416/4885
US-20170218353-A1 Ligand-Directed Covalent Modification of Protein PTMS, SPR, DNPEP MGAM 103/4885GAA 354/4885SI 1855/4885

“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.