SCHEMBL4014060

SCHEMBL4014060

COc1ccc2c(C(=O)C(C)(C)C)nn(CC(=O)O)c2c1

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
SSTR5 P35346 1/20 0.41
ALDH1A1 P00352 1/20 0.40
GAA P10253 1/20 0.40
PKM P14618 1/20 0.40
PTGDR2 Q9Y5Y4 1/20 0.40
DYRK1A Q13627 1/20 0.39
ROCK1 Q13464 1/20 0.39
KMO O15229 1/20 0.39
RECQL P46063 1/20 0.39
HTR3A P46098 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
SCHEMBL13844122 0.86 ALDH1A1 (0.44) ALDH1A1GAAPKMDYRK1A
SCHEMBL3953382 0.83 SSTR5 (0.44) SSTR5ALDH1A1DYRK1AROCK1HTR3A
SCHEMBL2212451 0.83 SSTR5 (0.49) SSTR5ALDH1A1GAAPKMDYRK1A
SCHEMBL3957542 0.83 HTR3A (0.41) ALDH1A1GAAPKMPTGDR2DYRK1A
SCHEMBL4012522 0.82 ATM (0.37) SSTR5ALDH1A1DYRK1AROCK1HTR3A
SCHEMBL13844050 0.82 LMNA (0.46) ALDH1A1GAAPKMPTGDR2RECQL
SCHEMBL4015275 0.82 CNR2 (0.39) ALDH1A1GAA
SCHEMBL4011371 0.82 CFD (0.40) ALDH1A1HTR3A
SCHEMBL14487582 0.81 SLC22A12 (0.52) PTGDR2DYRK1AKMO
SCHEMBL4019677 0.80 TSPO (0.38) SSTR5ALDH1A1DYRK1A

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-20140221380-A1 SUBSTITUTED SPIROPYRIDO[1,2-a]PYRAZINE DERIVATIVE AND PHARMACEUTICAL USE OF SAME AS HIV INTEGRASE INHIBITOR JAPAN TOBACCO INC. (JP) 2014-08-07 US disclosed
US-7528163-B2 N,N-Dibutyl-2-[3-(2,2-dimethylpropanoyl)-6-methoxy-1H-indazol-1-yl]acetamide; potassium channel blocker; eye neuroprotectant; hypotensive agent; glaucoma, intraoccular pressure in the eye MERCK & CO. INC. (US) 2009-05-05 US disclosed
US-7528163-B2 N,N-Dibutyl-2-[3-(2,2-dimethylpropanoyl)-6-methoxy-1H-indazol-1-yl]acetamide; potassium channel blocker; eye neuroprotectant; hypotensive agent; glaucoma, intraoccular pressure in the eye MERCK & CO. INC. (US) 2009-05-05 US disclosed
US-7528163-B2 N,N-Dibutyl-2-[3-(2,2-dimethylpropanoyl)-6-methoxy-1H-indazol-1-yl]acetamide; potassium channel blocker; eye neuroprotectant; hypotensive agent; glaucoma, intraoccular pressure in the eye MERCK & CO. INC. (US) 2009-05-05 US disclosed
WO-2008030390-A2 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO., INC. (US) 2008-03-13 WO disclosed
EP-1581503-A4 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO INC (US) 2007-07-25 EP disclosed
US-20060020000-A1 Ophthalmic compositions for treating ocular hypertension MERCK SHARP & DOHME CORP. 2006-01-26 US disclosed
EP-1581503-A2 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION Merck & Co., Inc. (US) 2005-10-05 EP disclosed
WO-2004043354-A2 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO., INC. (US) 2004-05-27 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 (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-20140221380-A1 SUBSTITUTED SPIROPYRIDO[1,2-a]PYRAZINE DERIVATIVE AND PHARMACEUTICAL USE OF SAME AS HIV INTEGRASE INHIBITOR IMPDH1, IMPDH2, IMPA1 SSTR5 2964/4885ALDH1A1 68/4885GAA 1444/4885
US-20060020000-A1 Ophthalmic compositions for treating ocular hypertension KCNH2, KCNH3, KCNJ11 SSTR5 1299/4885ALDH1A1 899/4885GAA 2720/4885

“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.