SCHEMBL1016633

SCHEMBL1016633

O=C(CN1CCc2nc(-c3ccc(F)c(F)c3)sc2C1)N1CCN(C2CCC2)CC1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 8/20 0.44
DPP8 Q6V1X1 8/20 0.44
DPP7 Q9UHL4 8/20 0.44
DPP9 Q86TI2 7/20 0.44
TLR9 Q9NR96 2/20 0.40
TLR8 Q9NR97 2/20 0.40
TLR7 Q9NYK1 2/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
GRM5 P41594 3/20 0.37
ALDH1A1 P00352 2/20 0.36
KDM4E B2RXH2 1/20 0.36
GAA P10253 1/20 0.36
MAPT P10636 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
GRIN2B Q13224 3/20 0.35
PARP1 P09874 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
SCHEMBL1020117 0.92 GRM5 (0.45) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1017066 0.92 DPP4 (0.40) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1017805 0.92 DPP4 (0.42) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1017927 0.90 DPP4 (0.47) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1015270 0.90 DPP4 (0.41) DPP4DPP8DPP7DPP9TLR9
SCHEMBL12953685 0.90 DPP4 (0.41) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1014681 0.89 GRM5 (0.46) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1017197 0.88 DPP4 (0.40) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1603657 0.88 HRH3 (0.45) DPP4DPP8DPP7DPP9TLR9
SCHEMBL1017188 0.88 NPC1 (0.42) DPP4DPP8DPP7DPP9TLR9

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
US-20070232591-A1 Piperazinyl oxoalkyl tetrahydroisoquinolines and related analogues NEUROGEN CORPORATION 2007-10-04 US 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 DPP4 3934/4885DPP8 3965/4885DPP7 3267/4885
US-20110082130-A1 PIPERAZINYL OXOALKYL TETRAHYDROISOQUINOLINES AND RELATED ANALOGUES HRH3, HRH4, HRH1 DPP4 3934/4885DPP8 3965/4885DPP7 3267/4885

“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.