SCHEMBL532720

SCHEMBL532720

COC(=O)C(C)Oc1cc(C)c(C=O)cc1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 9/20 0.43
KDM4E B2RXH2 3/20 0.43
HSD17B10 Q99714 3/20 0.43
MAPT P10636 2/20 0.43
CYP3A4 P08684 1/20 0.43
ALOX15 P16050 1/20 0.43
PRKDC P78527 1/20 0.43
ERN1 O75460 5/20 0.40
LMNA P02545 1/20 0.37
ALDH2 P05091 1/20 0.37
PDK1 Q15118 1/20 0.36
HPGD P15428 2/20 0.35
TSHR P16473 2/20 0.35
NPSR1 Q6W5P4 2/20 0.35
MAPK1 P28482 1/20 0.35

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
SCHEMBL533040 0.86 ALDH1A1 (0.42) ALDH1A1KDM4EHSD17B10MAPTCYP3A4
SCHEMBL532738 0.86 ALDH1A1 (0.42) ALDH1A1KDM4EHSD17B10MAPTCYP3A4
SCHEMBL531788 0.79 ALDH1A1 (0.49) ALDH1A1MAPTLMNAHPGD
SCHEMBL5350350 0.79 ALDH5A1 (0.48) ALDH1A1MAPTLMNAPDK1HPGD
SCHEMBL531886 0.79 ALDH5A1 (0.48) ALDH1A1MAPTLMNAPDK1HPGD
SCHEMBL29125349 0.78 ALDH1A1 (0.63) ALDH1A1KDM4EHSD17B10MAPTCYP3A4
SCHEMBL12213728 0.77 MAPT (0.50) ALDH1A1KDM4EHSD17B10MAPTCYP3A4
SCHEMBL30806568 0.76 ALDH1A1 (0.53) ALDH1A1KDM4EMAPTLMNAPDK1
SCHEMBL532008 0.75 ERN1 (0.36) ALDH1A1KDM4EHSD17B10MAPTCYP3A4
SCHEMBL531650 0.75 XDH (0.40) ALDH1A1KDM4EHSD17B10MAPTCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2415767-B1 Poly (ADP-ribose) Polymerase (PARP) Inhibitors TAKEDA PHARMACEUTICAL (JP) 2014-09-03 EP disclosed
US-8669249-B2 Poly (ADP-ribose) polymerase (PARP) inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-03-11 US disclosed
US-8669249-B2 Poly (ADP-ribose) polymerase (PARP) inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-03-11 US disclosed
US-8669249-B2 Poly (ADP-ribose) polymerase (PARP) inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-03-11 US disclosed
US-20120094992-A1 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-19 US disclosed
US-20120094992-A1 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-19 US disclosed
US-20120094992-A1 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-19 US disclosed
EP-2415767-A1 Poly (ADP-ribose) Polymerase (PARP) Inhibitors Takeda Pharmaceutical Company Limited (JP) 2012-02-08 EP disclosed
EP-2415767-A1 Poly (ADP-ribose) Polymerase (PARP) Inhibitors Takeda Pharmaceutical Company Limited (JP) 2012-02-08 EP disclosed
WO-2010111626-A2 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-30 WO disclosed
WO-2010111626-A2 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-30 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-20120094992-A1 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS PARP1, PARP2, PARP3 ALDH1A1 445/4885KDM4E 2176/4885HSD17B10 1897/4885

“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.