SCHEMBL826770

SCHEMBL826770

O=[N+]([O-])CC(O)c1cc(F)ccc1F

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.45
CES1 P23141 1/20 0.45
ALDH1A1 P00352 2/20 0.44
CNR1 P21554 4/20 0.41
ATM Q13315 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
PSEN1 P49768 5/20 0.39
PSEN2 P49810 5/20 0.39
APH1B Q8WW43 5/20 0.39
NCSTN Q92542 5/20 0.39
APH1A Q96BI3 5/20 0.39
PSENEN Q9NZ42 5/20 0.39
ADRA2C P18825 2/20 0.37
ADRA2A P08913 1/20 0.37
ADRA2B P18089 1/20 0.37
ADRA1A P35348 1/20 0.36
ADRA1B P35368 1/20 0.36
KDM4E B2RXH2 1/20 0.35
MAPT P10636 1/20 0.35
SERPINH1 P50454 1/20 0.35

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
SCHEMBL17465534 1.00 CES2 (0.45) CES2CES1ALDH1A1CNR1ATM
SCHEMBL459198 0.84 AKR1B1 (0.43) ALDH1A1CNR1ATMTDP1ADRA2C
SCHEMBL6118147 0.81 ALDH1A1 (0.43) ALDH1A1CNR1TDP1ADRA2CADRA2A
SCHEMBL27995445 0.81 CES2 (0.43) CES2CES1ALDH1A1CNR1ATM
SCHEMBL18925501 0.80 PSEN1 (0.44) CES2CES1CNR1ATMTDP1
SCHEMBL6128208 0.79 CNR1 (0.47) CES2CES1ALDH1A1CNR1
SCHEMBL458880 0.79 ALDH1A1 (0.39) ALDH1A1CNR1TDP1ADRA2CADRA2A
SCHEMBL20021547 0.78 CES2 (0.49) CES2CES1TDP1PSEN1PSEN2
SCHEMBL27995447 0.78 CNR1 (0.39) CES2CES1CNR1ATMTDP1
SCHEMBL28826474 0.75 ALDH1A1 (0.68) ALDH1A1CNR1KDM4EMAPTSERPINH1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-109053658-A A kind of new method preparing Ao Gelieting key intermediate 长沙理工大学 2018-12-21 CN claimed
CN-109053658-A A kind of new method preparing Ao Gelieting key intermediate 长沙理工大学 2018-12-21 CN disclosed
US-20170217964-A1 AMINOTETRAHYDROPYRAN DERIVATIVE USED AS DIPEPTIDYL PEPTIDASEIV INHIBITOR Fujian Boro Medical Co., Ltd. (CN) 2017-08-03 US disclosed
US-20170217964-A1 AMINOTETRAHYDROPYRAN DERIVATIVE USED AS DIPEPTIDYL PEPTIDASEIV INHIBITOR Fujian Boro Medical Co., Ltd. (CN) 2017-08-03 US disclosed
US-20170217964-A1 AMINOTETRAHYDROPYRAN DERIVATIVE USED AS DIPEPTIDYL PEPTIDASEIV INHIBITOR Fujian Boro Medical Co., Ltd. (CN) 2017-08-03 US disclosed
WO-2017093209-A1 PROCESS FOR PREPARING AMINOTETRAHYDROPYRANS F.I.S. - FABBRICA ITALIANA SINTETICI S.P.A. (IT) 2017-06-08 WO disclosed
US-20170158701-A1 PROCESS FOR PREPARING CHIRAL DIPEPTIDYL PEPTIDASE-IV INHIBITORS MERCK SHARP & DOHME LLC 2017-06-08 US disclosed
US-20170158701-A1 PROCESS FOR PREPARING CHIRAL DIPEPTIDYL PEPTIDASE-IV INHIBITORS MERCK SHARP & DOHME LLC 2017-06-08 US disclosed
EP-2676960-B1 Combination drugs comprising aminotetrahydropyrans as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes MERCK SHARP & DOHME (US) 2017-04-19 EP disclosed
EP-2676961-B1 Combination drugs comprising aminotetrahydropyrans as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes MERCK SHARP & DOHME (US) 2017-04-19 EP disclosed
WO-2010056708-A1 AMINOTETRAHYDROPYRANS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME CORP. (US) 2010-05-20 WO disclosed
US-20100120863-A1 AMINOTETRAHYDROPYRANS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME LLC 2010-05-13 US disclosed
US-7678905-B2 Aminotetrahydropyrans as dipeptidyl peptidase-IV inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME CORP. (US) 2010-03-16 US disclosed
US-20100056550-A1 TRICYCLIC HETEROAROMATIC COMPOUNDS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME LLC 2010-03-04 US disclosed
EP-2094081-A1 TRICYCLIC HETEROAROMATIC COMPOUNDS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES Merck & Co., Inc. (US) 2009-09-02 EP disclosed
WO-2009014676-A1 NOVEL CRYSTALLINE FORM OF A DIHYDROCHLORIDE SALT OF A DIPEPTIDYL PEPTIDASE-IV INHIBITOR MERCK & CO., INC. (US) 2009-01-29 WO disclosed
EP-2001883-A2 AMINOTETRAHYDROPYRANS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES Merck & Co., Inc. (US) 2008-12-17 EP disclosed
WO-2008060488-A1 TRICYCLIC HETEROAROMATIC COMPOUNDS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO., INC. (US) 2008-05-22 WO disclosed
WO-2007126745-A2 AMINOTETRAHYDROPYRANS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO., INC. (US) 2007-11-08 WO disclosed
US-20070232676-A1 Aminotetrahydropyrans as dipeptidyl peptidase-IV inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME LLC 2007-10-04 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 (5 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-20100120863-A1 AMINOTETRAHYDROPYRANS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES DPP4, DPP3, DPP7 CES2 1312/4885CES1 242/4885ALDH1A1 647/4885
US-20070232676-A1 Aminotetrahydropyrans as dipeptidyl peptidase-IV inhibitors for the treatment or prevention of diabetes DPP4, DPP3, DPP7 CES2 1312/4885CES1 242/4885ALDH1A1 647/4885
US-20170217964-A1 AMINOTETRAHYDROPYRAN DERIVATIVE USED AS DIPEPTIDYL PEPTIDASEIV INHIBITOR DPP4, PEPD, DPP9 CES2 1732/4885CES1 615/4885ALDH1A1 619/4885
US-20100056550-A1 TRICYCLIC HETEROAROMATIC COMPOUNDS AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES DPP4, DPP3, DPP7 CES2 253/4885CES1 78/4885ALDH1A1 598/4885
US-20170158701-A1 PROCESS FOR PREPARING CHIRAL DIPEPTIDYL PEPTIDASE-IV INHIBITORS DPP4, PEPD, DPP9 CES2 1077/4885CES1 306/4885ALDH1A1 523/4885

“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.