SCHEMBL4191120

SCHEMBL4191120

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

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1C2 P52895 6/20 0.48
ICAM1 P05362 2/20 0.43
SELE P16581 2/20 0.43
VCAM1 P19320 1/20 0.43
KDM4E B2RXH2 2/20 0.43
AKR1C3 P42330 5/20 0.43
HSD17B10 Q99714 1/20 0.43
PTGS1 P23219 1/20 0.43
CYP2C9 P11712 3/20 0.42
LMNA P02545 2/20 0.42
CYP1A2 P05177 2/20 0.42
TSHR P16473 2/20 0.42
NFKB1 P19838 2/20 0.42
HIF1A Q16665 2/20 0.42
CYP2D6 P10635 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
PLA2G1B P04054 1/20 0.42
PLA2G2A P14555 1/20 0.42
L3MBTL1 Q9Y468 3/20 0.41
TDP1 Q9NUW8 2/20 0.41

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
SCHEMBL4187111 0.92 ICAM1 (0.43) AKR1C2ICAM1SELEVCAM1KDM4E
SCHEMBL4188868 0.83 PTGDR2 (0.41) AKR1C2AKR1C3PTGS1TSHR
SCHEMBL4479968 0.83 TSPO (0.39) ICAM1SELEVCAM1KDM4ETSHR
SCHEMBL4187113 0.82 ICAM1 (0.42) ICAM1SELEVCAM1KDM4ELMNA
SCHEMBL4195231 0.82 ICAM1 (0.42) ICAM1SELEVCAM1KDM4ELMNA
SCHEMBL4192779 0.81 ICAM1 (0.44) ICAM1SELEVCAM1KDM4ELMNA
SCHEMBL4187170 0.81 CYP1A2 (0.38) ICAM1SELEVCAM1KDM4EHSD17B10
SCHEMBL4478135 0.80 ICAM1 (0.41) ICAM1SELEVCAM1KDM4ELMNA
SCHEMBL4187007 0.80 ICAM1 (0.48) ICAM1SELEVCAM1KDM4ELMNA
SCHEMBL4180054 0.80 MCL1 (0.43) KDM4EHSD17B10CYP2C9LMNACYP1A2

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 AKR1C2 338/4885ICAM1 681/4885SELE 4861/4885
US-20080287489-A1 Ophthalmic compositions for treating ocular hypertension KCNH2, KCNH3, KCNJ11 AKR1C2 297/4885ICAM1 1236/4885SELE 4858/4885

“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.