SCHEMBL4117732

SCHEMBL4117732

COc1ccc2c3c(n(CC(=O)O)c2c1)CC(C)(C)CC3

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 3/20 0.47
AKR1B10 O60218 2/20 0.47
PTGDR2 Q9Y5Y4 6/20 0.46
KDM4E B2RXH2 2/20 0.42
HSD17B10 Q99714 2/20 0.42
ALDH1A1 P00352 1/20 0.42
MAPK1 P28482 1/20 0.42
HTT P42858 1/20 0.42
MEN1 O00255 1/20 0.42
GLA P06280 1/20 0.42
CASP1 P29466 1/20 0.42
CASP7 P55210 1/20 0.42
KMT2A Q03164 1/20 0.42
AKR1A1 P14550 1/20 0.41
PTGS1 P23219 2/20 0.39
PTGS2 P35354 2/20 0.39
DYRK1A Q13627 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
SCHEMBL4105656 0.88 ALDH1A1 (0.40) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10
SCHEMBL3988525 0.85 KDM4E (0.40) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10
SCHEMBL4103872 0.84 KDM4E (0.37) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10
SCHEMBL3985323 0.83 KDM4E (0.39) AKR1B1AKR1B10KDM4EHSD17B10ALDH1A1
SCHEMBL3994268 0.82 HSD17B10 (0.62) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10
SCHEMBL4114936 0.82 PDE5A (0.38) AKR1B1AKR1B10KDM4EHSD17B10ALDH1A1
SCHEMBL4115604 0.82 KDM4E (0.38) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10
SCHEMBL4115609 0.82 KDM4E (0.38) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10
SCHEMBL4120023 0.82 KDM4E (0.38) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10
SCHEMBL4115615 0.82 KDM4E (0.38) AKR1B1AKR1B10PTGDR2KDM4EHSD17B10

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
EP-1802300-A4 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO INC (US) 2009-05-27 EP disclosed
US-20080097108-A1 Ophthalmic Compositions for Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2008-04-24 US disclosed
US-20080097108-A1 Ophthalmic Compositions for Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2008-04-24 US disclosed
US-20080097108-A1 Ophthalmic Compositions for Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2008-04-24 US disclosed
EP-1802300-A1 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION Merck & Co., Inc. (US) 2007-07-04 EP disclosed
WO-2006044232-A1 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO., INC. (US) 2006-04-27 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 (1 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-20080097108-A1 Ophthalmic Compositions for Treating Ocular Hypertension KCNH2, KCNN1, KCNH3 AKR1B1 277/4885AKR1B10 429/4885PTGDR2 357/4885

“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.