SCHEMBL3170356

SCHEMBL3170356

O=C(Oc1ccccn1)C(F)(F)F

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.40
TSHR P16473 1/20 0.40
CES1 P23141 2/20 0.39
CES2 O00748 1/20 0.39
LMNA P02545 2/20 0.38
P4HTM Q9NXG6 2/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
NAPRT Q6XQN6 1/20 0.38
ALDH1A1 P00352 2/20 0.37
CYP1A2 P05177 1/20 0.37
POLB P06746 1/20 0.37
CCR1 P32246 1/20 0.37
CCR5 P51681 1/20 0.37
CCR8 P51685 1/20 0.37
METAP1 P53582 1/20 0.37
BLM P54132 1/20 0.37
HIF1A Q16665 1/20 0.37
DOHH Q9BU89 1/20 0.37
TLR7 Q9NYK1 2/20 0.36
KMT2A Q03164 2/20 0.36

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
Methylamine SCHEMBL20479964 0.95 TSHR (0.40) KDM4ETSHRCES1CES2LMNA
SCHEMBL9685375 0.92 KDM4E (0.41) KDM4ETSHRCES1CES2LMNA
SCHEMBL11717509 0.81 ELANE (0.47) TSHRCES1CES2LMNAP4HTM
Trifluoroacetic Acid SCHEMBL29220444 0.80 CHIT1 (0.40) KDM4ETSHRCES1CES2LMNA
SCHEMBL11865903 0.78 CES2 (0.46) KDM4ETSHRCES1CES2LMNA
SCHEMBL450118 0.78 CES2 (0.46) KDM4ETSHRCES1CES2LMNA
SCHEMBL28655835 0.76 KDR (0.40)
SCHEMBL3676096 0.76 CES2 (0.45) KDM4ETSHRCES1CES2LMNA
SCHEMBL101751 0.76 LMNA (0.48) KDM4ETSHRCES1CES2LMNA
SCHEMBL28960343 0.76 CES2 (0.45) KDM4ETSHRCES1CES2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2985286-B1 MIDBODY OF TICAGRELOR AND PREPARATION METHOD THEREFOR, AND PREPARATION METHOD FOR TICAGRELOR JIANGSU HENGRUI MEDICINE CO (CN) 2017-10-11 EP claimed
US-9359366-B2 Intermediate of Ticagrelor and preparation method therefor, and preparation method for Ticagrelor JIANGSU HENGRUI MEDICINE CO., LTD. (CN) 2016-06-07 US claimed
US-20160052928-A1 INTERMEDIATE OF TICAGRELOR AND PREPARATION METHOD THEREFOR, AND PREPARATION METHOD FOR TICAGRELOR JIANGSU HENGRUI MEDICINE CO., LTD. (CN) 2016-02-25 US claimed
EP-2985286-A1 MIDBODY OF TICAGRELOR AND PREPARATION METHOD THEREFOR, AND PREPARATION METHOD FOR TICAGRELOR Jiangsu Hengrui Medicine Co. Ltd. (CN) 2016-02-17 EP claimed
US-7420063-B2 Process for preparing a dipeptidyl peptidase IV inhibitor and intermediates employed therein BRISTOL-MYERS SQUIBB COMPANY (US) 2008-09-02 US claimed
WO-2005073185-A1 NOVEL ALKYL- AND ARYL-THIOTRIFLUOROACETATES AND PROCESS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-08-11 WO claimed
US-20050159612-A1 Novel alkyl- and aryl-thiotrifluoroacetates and process BRISTOL-MYERS SQUIBB COMPANY 2005-07-21 US claimed
EP-0204535-B1 N-FLUOROPYRIDINIUM SALT AND PROCESS FOR PREPARING SAME SAGAMI CHEMICAL RESEARCH CENTER (JP) 1992-08-19 EP claimed
CN-108368107-A FUSED HETEROCYCLIC COMPOUNDS AS S1P MODULATORS 艾伯维公司 2018-08-03 CN disclosed
EP-2985286-B1 MIDBODY OF TICAGRELOR AND PREPARATION METHOD THEREFOR, AND PREPARATION METHOD FOR TICAGRELOR JIANGSU HENGRUI MEDICINE CO (CN) 2017-10-11 EP disclosed
US-9676777-B2 Compounds useful for producing an optically active diazabicyclooctane compound MEIJI SEIKA PHARMA CO., LTD. (JP) 2017-06-13 US disclosed
EP-2657234-B1 OPTICALLY-ACTIVE DIAZABICYCLOOCTANE DERIVATIVE AND METHOD FOR MANUFACTURING SAME MEIJI SEIKA PHARMA CO LTD (JP) 2017-01-11 EP disclosed
US-9359366-B2 Intermediate of Ticagrelor and preparation method therefor, and preparation method for Ticagrelor JIANGSU HENGRUI MEDICINE CO., LTD. (CN) 2016-06-07 US disclosed
US-20160137645-A1 COMPOUNDS USEFUL FOR PRODUCING AN OPTICALLY ACTIVE DIAZABICYCLOOCTANE COMPOUND MEIJI SEIKA PHARMA CO., LTD. (JP) 2016-05-19 US disclosed
WO-1995025110-A1 HETEROCYCLIC COMPOUNDS, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 1995-09-21 WO disclosed
EP-0671401-A1 Beta lactames F. HOFFMANN-LA ROCHE AG (CH) 1995-09-13 EP disclosed
EP-0494770-B1 Method for preparing N-fluoropyridinium salts ONODA CEMENT CO LTD (JP) 1995-05-10 EP disclosed
US-5336772-A Reacting pyridine compound, fluorine and Bronsted acid in specified ratios ONODA CEMENT CO., LTD. (JP) 1994-08-09 US disclosed
EP-0494770-A1 Method for preparing N-fluoropyridinium salts ONODA CEMENT COMPANY, LTD. (JP) 1992-07-15 EP disclosed
US-4996320-A Thyroid inhibitors SAGAMI CHEMICAL RESEARCH CENTER (JP) 1991-02-26 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 (3 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-20160052928-A1 INTERMEDIATE OF TICAGRELOR AND PREPARATION METHOD THEREFOR, AND PREPARATION METHOD FOR TICAGRELOR POR, CYP2C19, TKFC KDM4E 3537/4885TSHR 2007/4885CES1 966/4885
US-20160137645-A1 COMPOUNDS USEFUL FOR PRODUCING AN OPTICALLY ACTIVE DIAZABICYCLOOCTANE COMPOUND CBR1, CBR3, DOHH KDM4E 4206/4885TSHR 1104/4885CES1 1297/4885
US-20050159612-A1 Novel alkyl- and aryl-thiotrifluoroacetates and process TAF9, TAF1, TAF1L KDM4E 1738/4885TSHR 126/4885CES1 1414/4885

“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.