SCHEMBL1013717

SCHEMBL1013717

O=C(NCCc1cccc(Br)c1)c1ccc(Cl)cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 1/20 0.68
HSP90AA1 P07900 1/20 0.65
NPC1 O15118 5/20 0.64
RAB9A P51151 5/20 0.64
GAA P10253 3/20 0.59
SMN1; SMN2 Q16637 2/20 0.59
MAPT P10636 2/20 0.59
CYP1A2 P05177 2/20 0.59
CYP2D6 P10635 1/20 0.59
CYP2C19 P33261 1/20 0.59
GFER P55789 1/20 0.59
MCHR1 Q99705 1/20 0.58
TRPV1 Q8NER1 1/20 0.56
HDAC2 Q92769 1/20 0.55
HDAC8 Q9BY41 1/20 0.55
HDAC6 Q9UBN7 1/20 0.55
HTT P42858 1/20 0.54
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
TAAR1 Q96RJ0 1/20 0.52

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
SCHEMBL19454201 0.86 NPC1 (0.69) CNR1HSP90AA1NPC1RAB9ASMN1; SMN2
SCHEMBL19439339 0.86 RAB9A (0.64) CNR1HSP90AA1NPC1RAB9ATRPV1
SCHEMBL22777114 0.86 NPC1 (0.69) CNR1HSP90AA1NPC1RAB9ASMN1; SMN2
SCHEMBL11445651 0.83 NPC1 (0.59) NPC1RAB9AGAASMN1; SMN2MAPT
SCHEMBL28551980 0.82 RAB9A (0.74) CNR1NPC1RAB9AGAASMN1; SMN2
SCHEMBL3034370 0.81 NPC1 (0.65) CNR1NPC1RAB9AHDAC2HDAC8
SCHEMBL748827 0.81 CNR1 (0.58) CNR1HSP90AA1NPC1RAB9AMAPT
SCHEMBL1014596 0.80 NPC1 (0.72) CNR1NPC1RAB9ASMN1; SMN2MAPT
SCHEMBL3026600 0.78 NPC1 (0.69) CNR1NPC1RAB9ASMN1; SMN2HDAC2
SCHEMBL29818055 0.78 RAB9A (1.00) HSP90AA1NPC1RAB9ASMN1; SMN2HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110082130-A1 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES LIGAND PHARMACEUTICALS, INC. (US) 2011-04-07 US disclosed
EP-1998620-B1 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES NEUROGEN CORP (US) 2011-01-12 EP disclosed
US-7795262-B2 Piperazinyl oxoalkyl tetrahydroisoquinolines and related analogues NEUROGEN CORPORATION (US) 2010-09-14 US disclosed
EP-1998620-A4 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES NEUROGEN CORP (US) 2009-09-02 EP disclosed
EP-1998620-A2 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES Neurogen Corporation (US) 2008-12-10 EP disclosed
US-20070232591-A1 Piperazinyl oxoalkyl tetrahydroisoquinolines and related analogues NEUROGEN CORPORATION 2007-10-04 US disclosed
WO-2007106349-A2 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES NEUROGEN CORPORATION (US) 2007-09-20 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 (2 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-20070232591-A1 Piperazinyl oxoalkyl tetrahydroisoquinolines and related analogues HRH3, HRH4, HRH1 CNR1 7/4885HSP90AA1 2079/4885NPC1 1202/4885
US-20110082130-A1 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES HRH3, HRH4, HRH1 CNR1 7/4885HSP90AA1 2079/4885NPC1 1202/4885

“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.