SCHEMBL4188868

SCHEMBL4188868

CC(C)(C)C(=O)c1sc2ccc(F)cc2c1CC(=O)O

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 12/20 0.41
MTNR1A P48039 2/20 0.39
MTNR1B P49286 2/20 0.39
BCKDK O14874 1/20 0.39
TSHR P16473 1/20 0.38
PTGDR Q13258 5/20 0.38
AKR1C3 P42330 2/20 0.37
AKR1C2 P52895 2/20 0.37
PTGS1 P23219 1/20 0.35
PTGS2 P35354 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
SCHEMBL4191120 0.83 AKR1C2 (0.48) TSHRAKR1C3AKR1C2PTGS1
SCHEMBL4191239 0.82 POLB (0.46) MTNR1AMTNR1BTSHR
SCHEMBL4186278 0.81 MTNR1A (0.34) PTGDR2MTNR1AMTNR1BBCKDK
SCHEMBL4180054 0.81 MCL1 (0.43) PTGS2
SCHEMBL4191256 0.81 KDM4E (0.41) MTNR1AMTNR1BTSHR
SCHEMBL4472382 0.80 KDM4E (0.39) MTNR1AMTNR1BBCKDKTSHR
SCHEMBL4342850 0.79 CMA1 (0.41) PTGDR2MTNR1AMTNR1BBCKDKPTGS1
SCHEMBL4480632 0.79 MTNR1A (0.34) PTGDR2MTNR1AMTNR1BTSHR
SCHEMBL4193966 0.79 POLB (0.43) TSHR
SCHEMBL4189697 0.77 KDM4E (0.35) PTGDR2MTNR1AMTNR1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7576122-B2 Ophthalmic compositions for treating ocular hypertension MERCK & CO. INC. (US) 2009-08-18 US disclosed
EP-1664011-A4 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO INC (US) 2009-02-25 EP disclosed
US-20080287489-A1 Ophthalmic compositions for treating ocular hypertension MERCK SHARP & DOHME CORP. 2008-11-20 US disclosed
US-20060276504-A1 Ophthalmic compositions for treating ocular hypertension MERCK SHARP & DOHME CORP. 2006-12-07 US disclosed
EP-1664011-A2 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION Merck & Co., Inc. (US) 2006-06-07 EP disclosed
WO-2005020917-A2 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO., INC. (US) 2005-03-10 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-20060276504-A1 Ophthalmic compositions for treating ocular hypertension KCNH2, KCNJ11, KCNN1 PTGDR2 384/4885MTNR1A 424/4885MTNR1B 356/4885
US-20080287489-A1 Ophthalmic compositions for treating ocular hypertension KCNH2, KCNH3, KCNJ11 PTGDR2 380/4885MTNR1A 460/4885MTNR1B 347/4885

“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.