SCHEMBL1016401

SCHEMBL1016401

Cn1c(-c2ccc(C#N)cc2)nc2c1CCN(CC(=O)N1CCN(C3CCC3)CC1)C2

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 9/20 0.41
DPP4 P27487 1/20 0.39
DPP8 Q6V1X1 1/20 0.39
DPP9 Q86TI2 1/20 0.39
DPP7 Q9UHL4 1/20 0.39
USP14 P54578 2/20 0.36
HRH2 P25021 1/20 0.36
HRH1 P35367 1/20 0.36
EGLN1 Q9GZT9 1/20 0.36
HTT P42858 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
KDM2B Q8NHM5 1/20 0.36
DRD2 P14416 1/20 0.36
DRD3 P35462 1/20 0.36
KDM1A O60341 2/20 0.36
KCNH2 Q12809 1/20 0.36
MGLL Q99685 1/20 0.35
MAOB P27338 1/20 0.35

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
SCHEMBL1018271 0.81 HTT (0.41) HRH3HTTNPSR1
SCHEMBL1018143 0.78 HRH3 (0.45) HRH3DPP4DPP8DPP9DPP7
SCHEMBL1014671 0.78 HRH3 (0.43) HRH3EGLN1KDM2BKCNH2
SCHEMBL1019845 0.77 HRH3 (0.45) HRH3USP14KCNH2MGLL
SCHEMBL1016795 0.74 MEN1 (0.50) HRH3DRD2DRD3MGLL
SCHEMBL13006658 0.73 HRH3 (0.49) HRH3DPP4KDM2B
SCHEMBL1017157 0.72 KDM4E (0.42) HRH3KCNH2
SCHEMBL1016340 0.72 EGLN1 (0.40) HRH3DPP4DPP8DPP9USP14
SCHEMBL3770805 0.71 ALDH1A1 (0.52) HRH3DPP4NPSR1
SCHEMBL1017692 0.71 HRH3 (0.43) HRH3KDM2BKCNH2MGLL

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 11 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
US-20110082130-A1 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES LIGAND PHARMACEUTICALS, INC. (US) 2011-04-07 US disclosed
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
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
US-7795262-B2 Piperazinyl oxoalkyl tetrahydroisoquinolines and related analogues NEUROGEN CORPORATION (US) 2010-09-14 US disclosed
US-7795262-B2 Piperazinyl oxoalkyl tetrahydroisoquinolines and related analogues NEUROGEN CORPORATION (US) 2010-09-14 US disclosed
US-20070232591-A1 Piperazinyl oxoalkyl tetrahydroisoquinolines and related analogues NEUROGEN CORPORATION 2007-10-04 US 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 HRH3 1/4885DPP4 3934/4885DPP8 3965/4885
US-20110082130-A1 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES HRH3, HRH4, HRH1 HRH3 1/4885DPP4 3934/4885DPP8 3965/4885

“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.