SCHEMBL1076980

SCHEMBL1076980

C=CCOC(=O)CC1(CS)CC1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.39
TDP1 Q9NUW8 1/20 0.36
EPHX2 P34913 1/20 0.35
ALDH1A1 P00352 1/20 0.34
GAA P10253 1/20 0.34
NPSR1 Q6W5P4 1/20 0.33
CYP3A4 P08684 1/20 0.33
PKM P14618 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
MAPT P10636 1/20 0.32
CACNA1B Q00975 1/20 0.32
APBA1 Q02410 1/20 0.32

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
SCHEMBL626671 0.98 TSHR (0.38) TSHRTDP1EPHX2ALDH1A1GAA
SCHEMBL15456626 0.81 TSHR (0.41) TSHRTDP1EPHX2ALDH1A1GAA
SCHEMBL939773 0.75 ALDH1A1 (0.47) TSHRALDH1A1GAASMN1; SMN2
SCHEMBL3394048 0.75 ALDH1A1 (0.51) TSHRTDP1EPHX2ALDH1A1GAA
SCHEMBL5713252 0.74
Hydrochloric Acid SCHEMBL612325 0.73 ALDH1A1 (0.50) TSHRTDP1EPHX2ALDH1A1GAA
SCHEMBL11371842 0.73 TSHR (0.40) TSHRTDP1EPHX2ALDH1A1GAA
SCHEMBL173835 0.72
SCHEMBL7825503 0.71 ALDH1A1 (0.38) TSHRTDP1EPHX2ALDH1A1GAA
SCHEMBL594992 0.71 TSHR (0.46) TSHRGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1646612-B1 PROCESSES FOR PREPARING MONTELUKAST SODIUM TEVA PHARMA (IL) 2009-07-01 EP claimed
US-7547787-B2 Processes for preparing montelukast sodium TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2009-06-16 US claimed
JP-2007532686-A 2007-11-15 JP claimed
EP-1646612-A1 PROCESSES FOR PREPARING MONTELUKAST SODIUM Teva Pharmaceutical Industries Ltd (IL) 2006-04-19 EP claimed
US-20050256156-A1 Processes for preparing montelukast sodium TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2005-11-17 US claimed
WO-2005105751-A1 PROCESSES FOR PREPARING MONTELUKAST SODIUM TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2005-11-10 WO claimed
WO-2011004298-A1 MONTELUKAST HEXAMETHYLENEDIAMINE SALT AND ITS USE FOR THE PREPARATION OF MONTELUKAST SODIUM ALEMBIC LIMITED (IN) 2011-01-13 WO disclosed
WO-2009138993-A1 A PROCESS FOR PREPARATION OF MONTELUKAST SODIUM SALT MACLEODS PHARMACEUTICALS LIMITED (IN) 2009-11-19 WO disclosed
EP-1646612-B1 PROCESSES FOR PREPARING MONTELUKAST SODIUM TEVA PHARMA (IL) 2009-07-01 EP disclosed
US-7547787-B2 Processes for preparing montelukast sodium TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2009-06-16 US disclosed
US-7528254-B2 Process for preparing montelukast and salts thereof CHEMAGIS LTD. (IL) 2009-05-05 US disclosed
EP-2046750-A2 PROCESS FOR THE PREPARATION OF MONTELUKAST PLIVA HRVATSKA d.o.o. (HR) 2009-04-15 EP disclosed
WO-2008009970-A2 PROCESS FOR THE PREPARATION OF MONTELUKAST PLIVA HRVATSKA D.O.O. (HR) 2008-01-24 WO disclosed
US-20070208178-A1 Reacting the side-chain precursor 1-(mercaptomethyl)cyclopropaneacetic acid (not an ester) with 2-(2-(3S)-(3-(7-chloro-2-quinolinyl)-vinylphenyl)-3-(methanesulfonyloxypropyl)phenyl-2-propanol in a basic solvent mixture; forming an amine salt; and exchanging the amine cation with sodium; 99.5+% pure CHEMAGIS LTD. (IL) 2007-09-06 US disclosed
WO-2007096889-A2 PROCESS FOR PREPARING MONTELUKAST AND SALTS THEREOF CHEMAGIS LTD. (IL) 2007-08-30 WO disclosed
EP-1646612-A1 PROCESSES FOR PREPARING MONTELUKAST SODIUM Teva Pharmaceutical Industries Ltd (IL) 2006-04-19 EP disclosed
US-20050256156-A1 Processes for preparing montelukast sodium TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2005-11-17 US disclosed
WO-2005105751-A1 PROCESSES FOR PREPARING MONTELUKAST SODIUM TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2005-11-10 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 (2 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-20070208178-A1 Reacting the side-chain precursor 1-(mercaptomethyl)cyclopropaneacetic acid (not an ester) with 2-(2-(3S)-(3-(7-chloro-2-quinolinyl)-vinylphenyl)-3-(methanesulfonyloxypropyl)phenyl-2-propanol in a basic solvent mixture; forming an amine salt; and exchanging the amine cation with sodium; 99.5+% pure CYSLTR2, MPST, CMA1 TSHR 4337/4885TDP1 4777/4885EPHX2 1613/4885
US-20050256156-A1 Processes for preparing montelukast sodium CMA1, LTC4S, PRSS3 TSHR 4243/4885TDP1 4763/4885EPHX2 3459/4885

“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.