SCHEMBL4187111

SCHEMBL4187111

COc1ccc2sc(C(=O)C(C)(C)C)c(CC(=O)C(C)(C)C)c2c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ICAM1 P05362 2/20 0.43
SELE P16581 2/20 0.43
VCAM1 P19320 1/20 0.43
L3MBTL1 Q9Y468 5/20 0.41
TDP1 Q9NUW8 2/20 0.41
NPC1 O15118 4/20 0.41
RAB9A P51151 4/20 0.41
ALDH1A1 P00352 3/20 0.41
KDM4E B2RXH2 2/20 0.41
MAPT P10636 2/20 0.41
CSNK1D P48730 5/20 0.40
SMN1; SMN2 Q16637 3/20 0.40
AKR1C2 P52895 1/20 0.40
LMNA P02545 1/20 0.39
GAA P10253 1/20 0.39
TSHR P16473 2/20 0.39
MAPK1 P28482 2/20 0.39
PRNP P04156 1/20 0.39
PPARG P37231 1/20 0.39
HTT P42858 1/20 0.39

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 0.92 AKR1C2 (0.48) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4479968 0.83 TSPO (0.39) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4187113 0.82 ICAM1 (0.42) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4195231 0.82 ICAM1 (0.42) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4192779 0.81 ICAM1 (0.44) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4187170 0.81 CYP1A2 (0.38) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4192889 0.81 ICAM1 (0.40) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4478135 0.80 ICAM1 (0.41) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4187007 0.80 ICAM1 (0.48) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4188725 0.79 CYP1A2 (0.43) ICAM1SELEVCAM1L3MBTL1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060276504-A1 Ophthalmic compositions for treating ocular hypertension MERCK SHARP & DOHME CORP. 2006-12-07 US claimed
US-7576122-B2 Ophthalmic compositions for treating ocular hypertension MERCK & CO. INC. (US) 2009-08-18 US disclosed
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-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 ICAM1 681/4885SELE 4861/4885VCAM1 1426/4885
US-20080287489-A1 Ophthalmic compositions for treating ocular hypertension KCNH2, KCNH3, KCNJ11 ICAM1 1236/4885SELE 4858/4885VCAM1 1454/4885

“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.