SCHEMBL731308

SCHEMBL731308

CCOc1cc(C(=O)O)cc(OCC)c1-c1cnn(C)c1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAP4K4 O95819 1/20 0.45
CHEK1 O14757 1/20 0.44
TSHR P16473 1/20 0.43
LOXL2 Q9Y4K0 3/20 0.43
POLB P06746 1/20 0.40
ALOX15 P16050 1/20 0.40
HTT P42858 1/20 0.40
ADH5 P11766 3/20 0.40
FGFR1 P11362 1/20 0.39
FGFR3 P22607 1/20 0.39
EGLN1 Q9GZT9 1/20 0.39
MAPT P10636 1/20 0.39
SSTR5 P35346 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
PIM1 P11309 1/20 0.39
PIM2 Q9P1W9 1/20 0.39
AAK1 Q2M2I8 1/20 0.39
PLAU P00749 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
SCHEMBL731007 0.95 TSHR (0.49) MAP4K4CHEK1TSHRLOXL2FGFR1
SCHEMBL731379 0.87 PDK2 (0.45) TSHRPOLBFGFR1FGFR3AAK1
SCHEMBL733242 0.85 CNR2 (0.55) MAP4K4CHEK1HTTFGFR3PIM1
SCHEMBL730899 0.84 AAK1 (0.44) TSHRFGFR1FGFR3L3MBTL1AAK1
SCHEMBL731831 0.84 TSHR (0.39) TSHRPOLBALOX15HTTSSTR5
SCHEMBL730596 0.83 TSHR (0.41) TSHRPOLBALOX15HTTEGLN1
SCHEMBL732989 0.83 MAP4K4 (0.54) MAP4K4CHEK1TSHRPOLBMAPT
SCHEMBL730668 0.76 KDM4E (0.39) PIM1AAK1PLAU
SCHEMBL731315 0.75 ROCK2 (0.47) TSHRPOLBALOX15HTTMAPT
SCHEMBL732774 0.74 TSHR (0.44) TSHRPOLBALOX15HTTMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2120569-B1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME (US) 2013-08-14 EP disclosed
EP-2120569-B1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME (US) 2013-08-14 EP disclosed
US-8138197-B2 Spirochromanon derivatives MSD K.K. (JP) 2012-03-20 US disclosed
US-8138197-B2 Spirochromanon derivatives MSD K.K. (JP) 2012-03-20 US disclosed
US-8138197-B2 Spirochromanon derivatives MSD K.K. (JP) 2012-03-20 US disclosed
EP-2120569-A2 SPIROCHROMANON DERIVATIVES Merck & Co., Inc. (US) 2009-11-25 EP disclosed
US-20090270436-A1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME LLC 2009-10-29 US disclosed
US-20090270436-A1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME LLC 2009-10-29 US disclosed
US-20090270436-A1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME LLC 2009-10-29 US disclosed
WO-2008088692-A2 SPIROCHROMANON DERIVATIVES MERCK & CO., INC. (US) 2008-07-24 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-20090270436-A1 SPIROCHROMANON DERIVATIVES AKR1C3, CBR3, AKR1C4 MAP4K4 1534/4885CHEK1 607/4885TSHR 680/4885

“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.