SCHEMBL5839613

SCHEMBL5839613

COc1c(C)c(C)c2c(c1[N+](=O)[O-])CCC(C)(C)O2

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TTPA P49638 4/20 0.38
PDE4D Q08499 1/20 0.35
HPGD P15428 1/20 0.34
PSEN1 P49768 4/20 0.33
TSHR P16473 2/20 0.33
MALT1 Q9UDY8 2/20 0.33
ALDH1A1 P00352 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
PTGS1 P23219 1/20 0.33
PTGS2 P35354 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
HSP90AA1 P07900 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.31

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
SCHEMBL12434165 0.81 PTGS1 (0.40) TTPAPDE4DHPGDPSEN1TSHR
SCHEMBL5795671 0.81 PTGS1 (0.46) TTPATSHRMALT1PTGS1PTGS2
SCHEMBL5838659 0.79 PSEN1 (0.43) TTPAPSEN1
SCHEMBL5838918 0.76 PDE4D (0.36) TTPAPDE4DHPGDPSEN1TSHR
SCHEMBL5839784 0.75 PDE4D (0.36) PDE4DHPGDPSEN1TSHRMALT1
SCHEMBL13542488 0.75 TTPA (0.35) TTPATSHRMALT1PTGS1PTGS2
SCHEMBL22919703 0.74 MALT1 (0.40) TTPAPSEN1MALT1ALDH1A1PTGS1
SCHEMBL5838842 0.74 PTGS1 (0.42) PDE4DPSEN1TSHRPTGS1PTGS2
SCHEMBL5793390 0.73 TTPA (0.50) TTPAPSEN1TSHRMALT1PTGS1
SCHEMBL5772432 0.73 PTGS2 (0.46) TTPAPDE4DHPGDPSEN1TSHR

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-7115657-B2 Bifunctional agents possessing antioxidant and antiarrhythmic activity UNI-PHARMA KLEON TSETIS PHARMACEUTICAL LABORATORIES S.A. (GR) 2006-10-03 US disclosed
US-20040259763-A1 Bifunctional agents possessing antioxidant and antiarrhythmic activity UNI-PHARMA KLEON TSETIS PHARMACEUTICAL LABORATORIES S.A. (GR) 2004-12-23 US disclosed
EP-1301504-B1 BIFUNCTIONAL AGENTS POSSESSING ANTIOXIDANT AND ANTIARRHYTHMIC ACTIVITY UNI PHARMA KLEON TSETIS PHARMACEUTICAL LAB SA (GR) 2004-11-03 EP disclosed
EP-1301504-A1 BIFUNCTIONAL AGENTS POSSESSING ANTIOXIDANT AND ANTIARRHYTHMIC ACTIVITY Uni-Pharma Kleon Tsetis Pharmaceutical Laboratories S.A. (GR) 2003-04-16 EP disclosed
WO-2002004438-A1 BIFUNCTIONAL AGENTS POSSESSING ANTIOXIDANT AND ANTIARRHYTHMIC ACTIVITY UNI-PHARMA KLEON TSETIS PHARMACEUTICAL LABORATORIES S.A. (GR) 2002-01-17 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-20040259763-A1 Bifunctional agents possessing antioxidant and antiarrhythmic activity GPX4, GSR, GPX1 TTPA 95/4885PDE4D 2360/4885HPGD 833/4885

“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.