SCHEMBL531650

SCHEMBL531650

COC(=O)C(C)Oc1c(C)cc(C=O)cc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
XDH P47989 1/20 0.40
SRC P12931 1/20 0.38
ALDH5A1 P51649 1/20 0.38
ABAT P80404 1/20 0.38
ALDH1A1 P00352 6/20 0.37
ALDH2 P05091 1/20 0.37
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
VCAM1 P19320 1/20 0.35
LMNA P02545 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
KDM4E B2RXH2 1/20 0.34
CYP3A4 P08684 1/20 0.34
MAPT P10636 1/20 0.34
ALOX15 P16050 1/20 0.34
PRKDC P78527 1/20 0.34
HSD17B10 Q99714 1/20 0.34

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
SCHEMBL531735 0.86 TUBB4A (0.44) XDHALDH1A1LMNAKDM4ECYP3A4
SCHEMBL532854 0.86 XDH (0.43) XDHALDH5A1ABATALDH1A1KMT2A
SCHEMBL531777 0.86 VCAM1 (0.43) XDHALDH5A1ABATALDH1A1MEN1
SCHEMBL531886 0.79 ALDH5A1 (0.48) ALDH5A1ABATALDH1A1MEN1KMT2A
SCHEMBL5350350 0.79 ALDH5A1 (0.48) ALDH5A1ABATALDH1A1MEN1KMT2A
SCHEMBL31576688 0.78 ALDH1A1 (0.51) ALDH1A1MEN1KMT2AMAPTHSD17B10
SCHEMBL10272197 0.77 SRC (0.39) SRCALDH1A1ALDH2MEN1KMT2A
SCHEMBL531788 0.76 ALDH1A1 (0.49) ALDH5A1ABATALDH1A1MEN1KMT2A
SCHEMBL2559632 0.75 TUBB4A (0.45) XDHALDH1A1KMT2ALMNAKDM4E
SCHEMBL532720 0.75 ALDH1A1 (0.43) ALDH1A1ALDH2LMNAKDM4ECYP3A4

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 12 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
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 XDH 570/4885SRC 3682/4885ALDH5A1 803/4885

“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.