SCHEMBL4666754

SCHEMBL4666754

COc1ccc2cc([C@H](C)C(=O)C3=C(O)C(CCc4ccccc4)OC3=O)ccc2c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.47
AKR1C3 P42330 4/20 0.47
AKR1C2 P52895 4/20 0.47
PTGS1 P23219 2/20 0.47
TSHR P16473 2/20 0.47
CDC42 P60953 1/20 0.47
RAC1 P63000 1/20 0.47
CYP1A2 P05177 1/20 0.47
SLC22A6 Q4U2R8 1/20 0.47
LMNA P02545 1/20 0.43
MAPT P10636 1/20 0.43
CYP2C9 P11712 1/20 0.43
TDP1 Q9NUW8 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA4 P22748 1/20 0.41
CA9 Q16790 1/20 0.41
AKR1C1 Q04828 1/20 0.40

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
SCHEMBL4664766 1.00 PTGS2 (0.47) PTGS2AKR1C3AKR1C2PTGS1TSHR
SCHEMBL4664768 1.00 PTGS2 (0.47) PTGS2AKR1C3AKR1C2PTGS1TSHR
SCHEMBL4664937 0.86 PTGS2 (0.50) PTGS2AKR1C3AKR1C2PTGS1TSHR
SCHEMBL4664874 0.83 ALDH1A1 (0.39) TSHRL3MBTL1
SCHEMBL4664865 0.83 ALDH1A1 (0.39) TSHRL3MBTL1
SCHEMBL4664882 0.83 PTGS2 (0.47) PTGS2AKR1C3AKR1C2PTGS1TSHR
SCHEMBL6503898 0.82 PTGS2 (0.46) PTGS2AKR1C3AKR1C2PTGS1TSHR
SCHEMBL6503901 0.82 PTGS2 (0.46) PTGS2AKR1C3AKR1C2PTGS1TSHR
SCHEMBL4664860 0.82 PTGS2 (0.46) PTGS2AKR1C3AKR1C2PTGS1TSHR
SCHEMBL6027871 0.77 PTGS2 (0.49) PTGS2AKR1C3AKR1C2PTGS1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050119329-A1 Tetronic and tetramic acids HOFFMANN-LA ROCHE INC. 2005-06-02 US claimed
US-20080132562-A1 TETRONIC AND TETRAMIC ACIDS GODEL THIERRY 2008-06-05 US disclosed
EP-1689729-A1 TETRONIC AND TETRAMIC ACIDS AS INHIBITORS OF BETA-SECREASE F. Hoffmann-La Roche AG (CH) 2006-08-16 EP disclosed
WO-2005058857-A1 TETRONIC AND TETRAMIC ACIDS AS INHIBITORS OF BETA-SECREASE F. HOFFMANN-LA ROCHE AG (CH) 2005-06-30 WO disclosed
US-20050119329-A1 Tetronic and tetramic acids HOFFMANN-LA ROCHE INC. 2005-06-02 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 (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-20080132562-A1 TETRONIC AND TETRAMIC ACIDS BACE1, PSEN1, BACE2 PTGS2 4159/4885AKR1C3 1354/4885AKR1C2 2018/4885
US-20050119329-A1 Tetronic and tetramic acids BACE1, PSEN1, BACE2 PTGS2 4159/4885AKR1C3 1354/4885AKR1C2 2018/4885

“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.