SCHEMBL531687

SCHEMBL531687

O=C1COc2ccc(CCN3CCC(c4ccc(F)cc4)CC3)cc2N1

nearest known ligand 0.66

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 9/20 0.66
DRD4 P21917 6/20 0.66
PARP1 P09874 2/20 0.65
HTR1A P08908 11/20 0.61
HTR2A P28223 3/20 0.61
NR3C2 P08235 1/20 0.55
DRD3 P35462 3/20 0.55
HTR1D P28221 7/20 0.54
HTR1B P28222 7/20 0.54
SLC6A4 P31645 7/20 0.54
SLC6A2 P23975 1/20 0.49
SLC6A3 Q01959 1/20 0.49

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
SCHEMBL532657 0.90 DRD2 (0.81) DRD2DRD4PARP1HTR1AHTR2A
SCHEMBL532067 0.90 DRD2 (0.66) DRD2DRD4PARP1HTR1AHTR2A
SCHEMBL2122618 0.90 DRD4 (0.81) DRD2DRD4PARP1NR3C2DRD3
SCHEMBL532718 0.90 PARP1 (0.80) DRD2DRD4PARP1HTR1AHTR2A
SCHEMBL4179972 0.82 HTR1A (0.60) DRD2DRD4PARP1HTR1AHTR2A
SCHEMBL5658401 0.80 HTR1A (0.58) DRD2DRD4PARP1HTR1AHTR2A
SCHEMBL6967353 0.79 DRD4 (1.00) DRD2DRD4PARP1DRD3HTR1D
SCHEMBL3777754 0.79 HTR1A (0.58) DRD2DRD4PARP1HTR1AHTR2A
SCHEMBL12346145 0.79 HTR1A (0.67) DRD2DRD4PARP1HTR1AHTR2A
SCHEMBL532442 0.79 PARP1 (1.00) DRD2DRD4PARP1DRD3HTR1D

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 8 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
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 DRD2 4579/4885DRD4 4620/4885PARP1 1/4885

“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.