SCHEMBL4056087

SCHEMBL4056087

Clc1ccc2sc(N3CCNCC3)nc2c1

nearest known ligand 0.57

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 8/20 0.57
RAB9A P51151 7/20 0.57
SMN1; SMN2 Q16637 3/20 0.57
HTR3E A5X5Y0 1/20 0.55
HTR3B O95264 1/20 0.55
HTR3A P46098 1/20 0.55
HTR3D Q70Z44 1/20 0.55
HTR3C Q8WXA8 1/20 0.55
MAPT P10636 1/20 0.52
SCN4A P35499 2/20 0.51
SCN9A Q15858 2/20 0.51
HTR6 P50406 1/20 0.49
CNR2 P34972 1/20 0.49
ADRB2 P07550 1/20 0.48
NCF1 P14598 1/20 0.48
NPSR1 Q6W5P4 1/20 0.44
LOXL2 Q9Y4K0 1/20 0.44
IDO1 P14902 1/20 0.44
POLB P06746 1/20 0.44

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
Fumaric Acid SCHEMBL3468788 0.90 CNR2 (0.50) NPC1RAB9ASMN1; SMN2HTR3EHTR3B
Fumaric Acid SCHEMBL3468786 0.90 CNR2 (0.50) NPC1RAB9ASMN1; SMN2HTR3EHTR3B
SCHEMBL2709859 0.88 NPC1 (0.74) NPC1RAB9ASMN1; SMN2HTR3EHTR3B
Hydrochloric Acid SCHEMBL334836 0.87 NPC1 (0.72) NPC1RAB9ASMN1; SMN2HTR3EHTR3B
SCHEMBL24329825 0.85 RAB9A (0.78) NPC1RAB9ASMN1; SMN2MAPTCNR2
SCHEMBL1689387 0.83 NPC1 (0.75) NPC1RAB9ASMN1; SMN2MAPTSCN4A
Hydrochloric Acid SCHEMBL4307773 0.82 NPC1 (0.73) NPC1RAB9ASMN1; SMN2MAPTSCN4A
SCHEMBL6125241 0.82 NPC1 (0.57) NPC1RAB9ASMN1; SMN2HTR3AMAPT
SCHEMBL21154008 0.82 RAB9A (0.64) NPC1RAB9ASMN1; SMN2MAPTCNR2
SCHEMBL8039956 0.82 AR (0.55) NPC1RAB9ASMN1; SMN2MAPTSCN4A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1828154-B1 PHENYL-PIPERAZIN METHANONE DERIVATIVES HOFFMANN LA ROCHE (CH) 2009-04-29 EP disclosed
US-7429585-B2 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups HOFFMANN-LA ROCHE (US) 2008-09-30 US disclosed
US-7429585-B2 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups HOFFMANN-LA ROCHE (US) 2008-09-30 US disclosed
US-7429585-B2 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups HOFFMANN-LA ROCHE (US) 2008-09-30 US disclosed
US-20070219207-A1 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups JOLIDON SYNESE 2007-09-20 US disclosed
US-20070219207-A1 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups JOLIDON SYNESE 2007-09-20 US disclosed
US-20070219207-A1 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups JOLIDON SYNESE 2007-09-20 US disclosed
EP-1828154-A1 PHENYL-PIPERAZIN METHANONE DERIVATIVES F. Hoffmann-Roche AG (CH) 2007-09-05 EP disclosed
US-7241761-B2 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups HOFFMANN-LA ROCHE INC. (US) 2007-07-10 US disclosed
US-7241761-B2 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups HOFFMANN-LA ROCHE INC. (US) 2007-07-10 US disclosed
US-7241761-B2 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups HOFFMANN-LA ROCHE INC. (US) 2007-07-10 US disclosed
US-20060128712-A1 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups F. HOFFMANN-LA ROCHE AG (CH) 2006-06-15 US disclosed
WO-2006061135-A1 PHENYL-PIPERAZIN METHANONE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2006-06-15 WO disclosed
WO-2006061135-A1 PHENYL-PIPERAZIN METHANONE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2006-06-15 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-20070219207-A1 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups GRIK5, GRM5, GRIN2C NPC1 990/4885RAB9A 2886/4885SMN1; SMN2 935/4885
US-20060128712-A1 Phenyl-piperazine methanone derivatives, substituted by heterocyclic groups HTR5A, NPY5R, GRM5 NPC1 1697/4885RAB9A 2935/4885SMN1; SMN2 646/4885

“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.