SCHEMBL5413587

SCHEMBL5413587

O=C1C[C@@H](NC(=O)C(F)(F)F)C(=O)O1

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.43
ALDH1A1 P00352 2/20 0.43
LMNA P02545 1/20 0.39
GAA P10253 1/20 0.39
HTT P42858 2/20 0.38
RAB9A P51151 1/20 0.38
NCOA1 Q15788 1/20 0.36
NCOA3 Q9Y6Q9 1/20 0.36
ASGR1 P07306 1/20 0.32
CA2 P00918 1/20 0.31
HPSE Q9Y251 1/20 0.31

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
SCHEMBL3825323 1.00 KDM4E (0.43) KDM4EALDH1A1LMNAGAAHTT
SCHEMBL5344420 1.00 KDM4E (0.43) KDM4EALDH1A1LMNAGAAHTT
SCHEMBL6425835 0.83 KDM4E (0.39) KDM4EALDH1A1LMNAGAAHTT
SCHEMBL22534064 0.83 KDM4E (0.39) KDM4EALDH1A1LMNAGAAHTT
SCHEMBL9302479 0.82 CCR2 (0.31)
SCHEMBL8634789 0.77 CTRB1 (0.35)
SCHEMBL553861 0.77 CTRB1 (0.35)
SCHEMBL3596240 0.77 CTRB1 (0.35)
SCHEMBL10487291 0.77 KDM4E (0.35) KDM4EALDH1A1LMNAGAAHTT
SCHEMBL10873133 0.76 KDM4E (0.36) KDM4EALDH1A1LMNA

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-20090324581-A1 HETEROARYLAMIDE LOWER CARBOXYLIC ACID DERIVATIVE DAIICHI SANKYO COMPANY LIMITED (JP) 2009-12-31 US disclosed
US-20090324581-A1 HETEROARYLAMIDE LOWER CARBOXYLIC ACID DERIVATIVE DAIICHI SANKYO COMPANY LIMITED (JP) 2009-12-31 US disclosed
EP-2017263-A1 HETEROARYLAMIDE LOWER CARBOXYLIC ACID DERIVATIVE Daiichi Sankyo Company, Limited (JP) 2009-01-21 EP disclosed
US-7309721-B2 Immunosuppressants for treating diseases and conditions of bone marrow, organ and tissue transplant rejection; chemotherapeutic drug for cancers; antiinflammatory agents for rheumatoid arthritis; activate the production of lymphocyte; 2-Amino-4-(4-(octylphenyl))butanol, O-phosphate MERCK + CO., INC. (US) 2007-12-18 US disclosed
US-7309721-B2 Immunosuppressants for treating diseases and conditions of bone marrow, organ and tissue transplant rejection; chemotherapeutic drug for cancers; antiinflammatory agents for rheumatoid arthritis; activate the production of lymphocyte; 2-Amino-4-(4-(octylphenyl))butanol, O-phosphate MERCK + CO., INC. (US) 2007-12-18 US disclosed
US-20070224263-A1 Aminoalkylphosphonates and related compounds as Edg receptor agonists DOHERTY GEORGE A 2007-09-27 US disclosed
US-20070224263-A1 Aminoalkylphosphonates and related compounds as Edg receptor agonists DOHERTY GEORGE A 2007-09-27 US disclosed
US-20060089334-A1 Aminoalkylphosphonates and related compounds as edg receptor agonists MERCK & CO., INC. 2006-04-27 US disclosed
EP-1482896-A4 AMINOALKYLPHOSPHONATES AND RELATED COMPOUNDS AS EDG RECEPTOR AGONISTS MERCK & CO INC (US) 2005-11-23 EP disclosed
US-20050107345-A1 Aminoalkylphosphonates and related compounds as edg receptor agonists DOHERTY GEORGE A (US) 2005-05-19 US disclosed
EP-0915830-A1 BENZOYLPROPIONIC ACID ESTER DERIVATIVES PHARMACIA & UPJOHN S.p.A. (IT) 1999-05-19 EP disclosed
WO-1999015494-A1 2-AMINOTETRALINES, A PROCESS FOR THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS, FOR THE PREVENTION AND THERAPEUTIC TREATMENT OF INFLAMMATORY AND/OR AUTOIMMUNE PATHOLOGIES SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 1999-04-01 WO disclosed
EP-0662948-B1 2-AMINO-4-PHENYL-4-OXO-BUTYRIC ACID DERIVATIVES WITH KYNURENINASE AND/OR KYNURENINE-3-HYDROXYLASE INHIBITING ACTIVITY PHARMACIA & UPJOHN SPA (IT) 1998-10-07 EP disclosed
WO-1998006711-A1 BUTYRIC ACID MATRIX METALLOPROTEINASE INHIBITORS WARNER-LAMBERT COMPANY (US) 1998-02-19 WO disclosed
WO-1998003469-A1 BENZOYLPROPIONIC ACID ESTER DERIVATIVES PHARMACIA & UPJOHN S.P.A. (IT) 1998-01-29 WO disclosed
US-5659037-A FROM VERATROL DERIVATIVE CHIRAL STARTING MATERIAL USING SERIES OF CHIRAL-PRESERVING REACTIONS ABBOTT LABORATORIES (US) 1997-08-19 US disclosed
EP-0777655-A1 PROCESS FOR PREPARING CHIRAL TETRACYCLIC DOPAMINERGIC COMPOUNDS Abbott Laboratories (US) 1997-06-11 EP disclosed
WO-1996006085-A1 PROCESS FOR PREPARING CHIRAL TETRACYCLIC DOPAMINERGIC COMPOUNDS ABBOTT LABORATORIES (US) 1996-02-29 WO disclosed
EP-0662948-A1 2-AMINO-4-PHENYL-4-OXO-BUTYRIC ACID DERIVATIVES WITH KYNURENINASE AND/OR KYNURENINE-3-HYDROXYLASE INHIBITING ACTIVITY PHARMACIA & UPJOHN S.p.A. (IT) 1995-07-19 EP disclosed
WO-1995003271-A1 2-AMINO-4-PHENYL-4-OXO-BUTYRIC ACID DERIVATIVES WITH KYNURENINASE AND/OR KYNURENINE-3-HYDROXYLASE INHIBITING ACTIVITY PHARMACIA S.P.A. (IT) 1995-02-02 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-20060089334-A1 Aminoalkylphosphonates and related compounds as edg receptor agonists ADGRF1, EDNRA, ADGRE5 KDM4E 2778/4885ALDH1A1 1452/4885LMNA 4818/4885
US-20090324581-A1 HETEROARYLAMIDE LOWER CARBOXYLIC ACID DERIVATIVE S1PR3, S1PR2, S1PR1 KDM4E 2795/4885ALDH1A1 1730/4885LMNA 3948/4885
US-20050107345-A1 Aminoalkylphosphonates and related compounds as edg receptor agonists EDNRA, ADGRE5, ADGRF1 KDM4E 2690/4885ALDH1A1 1690/4885LMNA 4827/4885
US-20070224263-A1 Aminoalkylphosphonates and related compounds as Edg receptor agonists ADGRE5, EDNRA, ADGRF1 KDM4E 2800/4885ALDH1A1 1743/4885LMNA 4788/4885

“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.