SCHEMBL508525

SCHEMBL508525

c1c[nH]c(Cc2ccc3c(c2)CCN3)n1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 6/20 0.49
DRD2 P14416 1/20 0.42
DRD4 P21917 1/20 0.42
ALOX15 P16050 1/20 0.39
HTR1A P08908 1/20 0.37
PARP11 Q9NR21 1/20 0.37
HRH3 Q9Y5N1 1/20 0.36
ADRA2A P08913 1/20 0.35
ADRA2B P18089 1/20 0.35
ADRA2C P18825 1/20 0.35
JAK2 O60674 1/20 0.34
JAK3 P52333 1/20 0.34
APP P05067 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
SCHEMBL12324805 0.81 DRD2 (0.57) DRD2DRD4ALOX15PARP11HRH3
SCHEMBL13372830 0.75 TAAR1 (0.80) TAAR1ALOX15HTR1AADRA2AADRA2B
SCHEMBL2347299 0.74 TAAR1 (0.46) TAAR1HTR1APARP11HRH3
SCHEMBL8870301 0.73 PARP11 (0.63) TAAR1DRD2DRD4PARP11ADRA2A
SCHEMBL31414967 0.72 TAAR1 (0.75) TAAR1ALOX15HTR1AADRA2AADRA2B
SCHEMBL11295655 0.71 TAAR1 (0.58) TAAR1ALOX15HTR1AADRA2AADRA2B
SCHEMBL9090100 0.71 NISCH (0.46) DRD2DRD4HRH3JAK2JAK3
SCHEMBL12736108 0.71 DRD2 (0.58) DRD2DRD4ALOX15PARP11HRH3
SCHEMBL12324832 0.71 MAPT (0.53) DRD2DRD4ALOX15PARP11HRH3
SCHEMBL13594078 0.71 DRD2 (0.53) DRD2DRD4ALOX15PARP11HRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120028940-A1 FUNCTIONALLY SELECTIVE AZANITRILE ALPHA-2C ADRENORECEPTOR AGONISTS MERCK SHARP & DOHME CORP. (US) 2012-02-02 US disclosed
EP-2344491-A2 FUNCTIONALLY SELECTIVE AZANITRILE ALPHA2C ADRENORECEPTOR AGONISTS Schering Corporation (US) 2011-07-20 EP disclosed
WO-2010042477-A1 BENZODIOXAN ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS SCHERING CORPORATION (US) 2010-04-15 WO disclosed
WO-2010033495-A2 FUNCTIONALLY SELECTIVE AZANITRILE ALPHA2C ADRENORECEPTOR AGONISTS SCHERING CORPORATION (US) 2010-03-25 WO disclosed
US-5538973-A ANTIHISTAMINE, THROMBOXANE A2 ANTAGONIST KYOTO PHARMACEUTICAL INDUSTRIES, LTD. (JP) 1996-07-23 US disclosed
EP-0597112-A1 NOVEL IMIDAZOLE DERIVATIVE, PHARMACEUTICAL USE THEREOF, AND INTERMEDIATE THEREFOR Kyoto Pharmaceutical Industries, Ltd. (JP) 1994-05-18 EP 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-20120028940-A1 FUNCTIONALLY SELECTIVE AZANITRILE ALPHA-2C ADRENORECEPTOR AGONISTS ADRA2C, ADRB2, ADRA2A TAAR1 51/4885DRD2 269/4885DRD4 521/4885

“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.