Acetic Acid Methyl Ester

Acetic Acid Methyl Ester

SCHEMBL2477680

CC(=O)SCC1CC1.COC(C)=O

nearest known ligand 0.42

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.42
JAK2 O60674 1/20 0.39
JAK1 P23458 1/20 0.39
TYK2 P29597 1/20 0.39
JAK3 P52333 1/20 0.39
ACE P12821 4/20 0.36
TDP1 Q9NUW8 1/20 0.30
CYP2C19 P33261 1/20 0.30
MGAM O43451 1/20 0.30
GAA P10253 1/20 0.30
SI P14410 1/20 0.30
MGAM2 Q2M2H8 1/20 0.30
HDAC3 O15379 1/20 0.30
HDAC4 P56524 1/20 0.30
HDAC1 Q13547 1/20 0.30
HDAC7 Q8WUI4 1/20 0.30
HDAC2 Q92769 1/20 0.30
HDAC10 Q969S8 1/20 0.30
HDAC11 Q96DB2 1/20 0.30
HDAC8 Q9BY41 1/20 0.30

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
SCHEMBL21987549 0.85 TP53 (0.39) ALDH1A1JAK2JAK1TYK2JAK3
SCHEMBL20261186 0.85 TP53 (0.39) ALDH1A1JAK2JAK1TYK2JAK3
Acetic Acid SCHEMBL9900974 0.85 ACE (0.46) JAK2JAK1TYK2JAK3ACE
Acetic Acid SCHEMBL9900145 0.83 ACE (0.45) JAK2JAK1TYK2JAK3ACE
Acetic Acid SCHEMBL9900147 0.81 ACE (0.37) JAK2JAK1TYK2JAK3ACE
Acetonitrile SCHEMBL5397687 0.79 ACE (0.36) ALDH1A1JAK2JAK1TYK2JAK3
SCHEMBL5641934 0.78 EPHX1 (0.43) ACE
Ammonia Solution, Strong SCHEMBL7435862 0.78 ACE (0.39) JAK2JAK1TYK2JAK3ACE
SCHEMBL21987659 0.78 PLG (0.50) ALDH1A1JAK2JAK1TYK2JAK3
SCHEMBL6274517 0.75 ALOX15 (0.42) JAK2JAK1TYK2JAK3ACE

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8178680-B2 Process for the preparation of Montelukast and its pharmaceutically acceptable salts MSN LABORATORIES LIMITED (IN) 2012-05-15 US disclosed
EP-2231613-B1 MONTELUKAST BENZHYDRYL PIPERAZINE SALTS AND PROCESS FOR PREPARATION THEREOF TORRENT PHARMACEUTICALS LTD (IN) 2011-10-12 EP disclosed
US-20100292251-A1 MONTELUKAST BENZHYDRYL PIPERAZINE SALTS AND PROCESS FOR PREPARATION THEREOF TORRENT PHARMACEUTICALS LIMITED (IN) 2010-11-18 US disclosed
EP-2231613-A1 MONTELUKAST BENZHYDRYL PIPERAZINE SALTS AND PROCESS FOR PREPARATION THEREOF Torrent Pharmaceuticals Ltd. (IN) 2010-09-29 EP disclosed
US-20100063291-A1 PROCESS FOR PREPARATION OF SOLID MONTELUKAST DR. REDDY'S LABORATORIES, INC. (US) 2010-03-11 US disclosed
WO-2009113087-A1 MONTELUKAST BENZHYDRYL PIPERAZINE SALTS AND PROCESS FOR PREPARATION THEREOF TORRENT PHARMACEUTICALS LTD. (IN) 2009-09-17 WO disclosed
US-20090171092-A1 Process for the Preparation of Montelukast and Its Pharmaceutically Acceptable Salts MSN LABORATORIES LIMITED (IN) 2009-07-02 US disclosed
US-7189853-B2 Process for the preparation of [R-(E)-1-[[[1-[3-[2-[7-chloro-2-quinolinyl]ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid (Montelukast) and its pharmaceutically acceptable salts DR. REDDY'S LABORATORIES LIMITED (IN) 2007-03-13 US disclosed
US-20050234241-A1 Process for the preparation of [R-(E)-1-[[[1-[3-[2-[7-chloro-2-quinolinyl]ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid (montelukast) and its pharmaceutically acceptable salts U.S. BANK NATIONAL ASSOCIATION, AS COLLATERAL AGENT 2005-10-20 US disclosed
EP-0500360-B1 Quinoline-containing ketoacids as leukotriene antagonists MERCK FROSST CANADA INC (CA) 1997-06-25 EP disclosed
US-5212180-A Quinoline-containing ketoacids as leukotriene antagonists MERCK FROSST CANADA, INC. (CA) 1993-05-18 US disclosed
EP-0500360-A1 Quinoline-containing ketoacids as leukotriene antagonists MERCK FROSST CANADA INC. (CA) 1992-08-26 EP 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-20090171092-A1 Process for the Preparation of Montelukast and Its Pharmaceutically Acceptable Salts CMA1, TPSD1, AP1S1 ALDH1A1 383/4885JAK2 2110/4885JAK1 729/4885
US-20100292251-A1 MONTELUKAST BENZHYDRYL PIPERAZINE SALTS AND PROCESS FOR PREPARATION THEREOF CMA1, CYSLTR2, CYSLTR1 ALDH1A1 77/4885JAK2 347/4885JAK1 164/4885
US-20050234241-A1 Process for the preparation of [R-(E)-1-[[[1-[3-[2-[7-chloro-2-quinolinyl]ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid (montelukast) and its pharmaceutically acceptable salts CMA1, HRH2, HRH1 ALDH1A1 553/4885JAK2 3034/4885JAK1 1270/4885
US-20100063291-A1 PROCESS FOR PREPARATION OF SOLID MONTELUKAST MPST, CMA1, TPMT ALDH1A1 3561/4885JAK2 277/4885JAK1 517/4885

“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.