SCHEMBL531707

SCHEMBL531707

COc1ccc2c(c1)CCN(Cc1ccc3c(c1)NC(=O)C(C)O3)C2

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 10/20 0.56
DRD4 P21917 3/20 0.45
DRD2 P14416 2/20 0.45
ABCB1 P08183 3/20 0.44
ABCG2 Q9UNQ0 2/20 0.44
ABCC1 P33527 1/20 0.44
HTR1A P08908 3/20 0.44
HTR7 P34969 2/20 0.44
KCNH2 Q12809 1/20 0.44
CHRM2 P08172 1/20 0.44
CHRM3 P20309 1/20 0.44
ADRA1D P25100 1/20 0.44
HTR2C P28335 1/20 0.44
ADRA1A P35348 1/20 0.44
ADRA1B P35368 1/20 0.44
DRD3 P35462 1/20 0.44
HTR2B P41595 1/20 0.44
SLC6A3 Q01959 1/20 0.44
TMEM97 Q5BJF2 1/20 0.44
SIGMAR1 Q99720 1/20 0.44

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
SCHEMBL531712 0.87 PARP1 (0.57) PARP1ABCB1ABCG2
SCHEMBL531805 0.87 PARP1 (0.66) PARP1DRD4ABCB1ABCG2HTR7
SCHEMBL531919 0.86 PARP1 (0.65) PARP1DRD4DRD2DRD3
SCHEMBL531876 0.81 PARP1 (0.68) PARP1DRD4DRD2HTR1AHTR7
SCHEMBL532658 0.78 PARP1 (0.59) PARP1HTR7
SCHEMBL532441 0.76 PARP1 (0.64) PARP1DRD4DRD2HTR1AHTR7
SCHEMBL30665888 0.75 PARP1 (0.57) PARP1HTR1AHTR7KCNH2CA2
SCHEMBL293466 0.75 PARP1 (0.57) PARP1HTR1AHTR7KCNH2CA2
SCHEMBL532955 0.75 PARP1 (0.57) PARP1
SCHEMBL532049 0.74 PARP1 (0.53) PARP1ABCB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

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 PARP1 1/4885DRD4 4620/4885DRD2 4579/4885

“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.