SCHEMBL200531

SCHEMBL200531

O=C(c1ccc(O)cc1OS(=O)(=O)C(F)(F)F)C1CCCC1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ESR2 Q92731 3/20 0.38
ALDH1A1 P00352 1/20 0.36
TSHR P16473 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
MEN1 O00255 1/20 0.35
MAPT P10636 1/20 0.35
KMT2A Q03164 1/20 0.35
DRD2 P14416 2/20 0.35
DRD1 P21728 2/20 0.35
DRD4 P21917 2/20 0.35
DRD5 P21918 2/20 0.35
DRD3 P35462 2/20 0.35
POLB P06746 1/20 0.35
ESR1 P03372 3/20 0.34
CNR2 P34972 1/20 0.34
RXFP1 Q9HBX9 1/20 0.33
SLC6A9 P48067 1/20 0.33
KDM2B Q8NHM5 3/20 0.33
PDK2 Q15119 1/20 0.33

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
SCHEMBL26619763 0.76 CA12 (0.51) ESR2TSHRMAPTESR1PDK2
SCHEMBL200530 0.75 CNR1 (0.39) POLBCNR2PDK2
SCHEMBL200602 0.74 RAB9A (0.41) DRD2DRD1DRD4DRD5DRD3
SCHEMBL12231514 0.71 CES2 (0.53) ESR2ALDH1A1TSHRNPSR1MEN1
SCHEMBL1941494 0.70 ESR1 (0.46) ALDH1A1TSHRNPSR1MEN1MAPT
SCHEMBL4610231 0.70 CES2 (0.52) ESR2ALDH1A1TSHRNPSR1MEN1
SCHEMBL2311017 0.69 KDM4E (0.43) ALDH1A1MEN1MAPTKMT2ACNR2
SCHEMBL2302963 0.68 ALDH1A1 (0.45) ALDH1A1TSHRNPSR1MEN1MAPT
SCHEMBL16457223 0.68 DRD2 (0.34) DRD2DRD1DRD4DRD5DRD3
SCHEMBL19910796 0.68 ESR2 (0.45) ESR2ALDH1A1MAPTPOLBESR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2411358-A1 LEUKOTRIENE B4 INHIBITORS F. Hoffmann-La Roche AG (CH) 2012-02-01 EP disclosed
US-8088936-B2 Leukotriene B4 inhibitors HOFFMAN-LA ROCHE INC. (US) 2012-01-03 US disclosed
WO-2010108856-A1 LEUKOTRIENE B4 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2010-09-30 WO disclosed
US-20100240678-A1 LEUKOTRIENE B4 INHIBITORS DOMINIQUE ROMYR 2010-09-23 US 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-20100240678-A1 LEUKOTRIENE B4 INHIBITORS LTB4R2, LTB4R, LTC4S ESR2 1343/4885ALDH1A1 685/4885TSHR 2676/4885

“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.