SCHEMBL2485004

SCHEMBL2485004

Cc1cc(C)n(-c2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ HTR6 P50406 3/20 1.00
▸ EED O75530 2/20 0.70
▸ MAPT P10636 6/20 0.68
▸ CYP2C9 P11712 3/20 0.68
▸ CYP2C19 P33261 3/20 0.68
▸ SMN1; SMN2 Q16637 3/20 0.68
▸ CYP3A4 P08684 2/20 0.68
▸ LMNA P02545 2/20 0.68
▸ CYP2D6 P10635 1/20 0.68
▸ THRB P10828 1/20 0.68
▸ ALDH1A1 P00352 5/20 0.64
▸ MEN1 O00255 2/20 0.64
▸ KMT2A Q03164 2/20 0.64
▸ GAA P10253 1/20 0.64
▸ NPSR1 Q6W5P4 1/20 0.64
▸ PKM P14618 1/20 0.64
▸ L3MBTL1 Q9Y468 1/20 0.64
▸ HTT P42858 1/20 0.58
▸ SIRT6 Q8N6T7 4/20 0.56

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
SCHEMBL2482927 0.87 HTR6 (1.00) HTR6EEDMAPTCYP2C9CYP2C19
SCHEMBL4905162 0.84 HTR6 (0.72) HTR6EEDMAPTCYP2C9CYP2C19
SCHEMBL2388121 0.83 HTR6 (0.70) HTR6EEDMAPTCYP2C9CYP2C19
SCHEMBL1844148 0.82 ALDH1A1 (0.81) HTR6EEDMAPTCYP2C9CYP2C19
SCHEMBL2483606 0.82 ALDH1A1 (0.69) HTR6EEDMAPTCYP2C9CYP2C19
SCHEMBL2484504 0.78 MAPT (0.76) HTR6MAPTCYP2C9CYP2C19SMN1; SMN2
SCHEMBL3536472 0.77 ALDH1A1 (1.00) HTR6MAPTCYP2C9CYP2C19SMN1; SMN2
SCHEMBL31000456 0.77 ALDH1A1 (1.00) HTR6MAPTCYP2C9CYP2C19SMN1; SMN2
SCHEMBL2483950 0.77 HTR6 (0.62) HTR6MAPTCYP2C19ALDH1A1NPSR1
SCHEMBL170932 0.76 HPGD (0.75) HTR6MAPTALDH1A1L3MBTL1SIRT6

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1851210-B1 NITRO-SUBSTITUTED PHENYL-PIPERAZINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS ESTEVE LABOR DR (ES) 2011-10-19 — — EP claimed
US-20080176854-A1 Nitro-Substituted Phenyl-Piperazine Compounds, Their Preparation and Use in Medicaments LABORATORIOS DEL DR. ESTEVE S.A (ES) 2008-07-24 — — US claimed
CN-101133042-A Nitro-substituted phenyl-piperazine compounds, their preparation and use in medicaments ESTEVE LABOR DR (ES) 2008-02-27 — — CN claimed
EP-1676842-A1 Nitro-substituted phenyl-piperazine compounds, their preparation and use in medicaments LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2006-07-05 — — EP claimed
EP-1851210-B1 NITRO-SUBSTITUTED PHENYL-PIPERAZINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS ESTEVE LABOR DR (ES) 2011-10-19 — — EP disclosed
US-20100120747-A1 COMBINATION OF A CHOLINESTERASE INHIBITOR AND A COMPOUND WITH 5-HT6 RECEPTOR AFFINITY LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2010-05-13 — — US disclosed
US-20100074955-A1 Combination of NMDA-Receptor Ligand and a Compound With 5-HT6 Receptor Affinity LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2010-03-25 — — US disclosed
CN-101563106-A Combination of nmda- receptor ligand and a compound with 5-HT6 receptor affinity ESTEVE LABOR DR (ES) 2009-10-21 — — CN disclosed
CN-101500611-A Combination of a cholinesterase inhibitor and a compound with 5-HT6 receptor affinity ESTEVE LABOR DR (ES) 2009-08-05 — — CN disclosed
EP-2081600-A1 COMBINATION OF NMDA- RECEPTOR LIGAND AND A COMPOUND WITH 5-HT6 RECEPTOR AFFINITY Laboratorios Del. Dr. Esteve, S.A. (ES) 2009-07-29 — — EP disclosed
EP-2040755-A1 COMBINATION OF A CHOLINESTERASE INHIBITOR AND A COMPOUND WITH 5-HT6 RECEPTOR AFFINITY Laboratorios Del. Dr. Esteve, S.A. (ES) 2009-04-01 — — EP disclosed
US-20090042904-A1 Substituted Phenly-Piperazine Compounds, Their Preparation And Use In Medicaments LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2009-02-12 — — US disclosed
US-20080176854-A1 Nitro-Substituted Phenyl-Piperazine Compounds, Their Preparation and Use in Medicaments LABORATORIOS DEL DR. ESTEVE S.A (ES) 2008-07-24 — — US disclosed
WO-2008034815-A1 COMBINATION OF NMDA- RECEPTOR LIGAND AND A COMPOUND WITH 5-HT6 RECEPTOR AFFINITY LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2008-03-27 — — WO disclosed
EP-1902733-A1 Combination of a NMDA-receptor ligand and a compound with 5-HT6 receptor affinity LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2008-03-26 — — EP disclosed
CN-101133042-A Nitro-substituted phenyl-piperazine compounds, their preparation and use in medicaments ESTEVE LABOR DR (ES) 2008-02-27 — — CN disclosed
WO-2007147883-A1 COMBINATION OF A CHOLINESTERASE INHIBITOR AND A COMPOUND WITH 5-HT6 RECEPTOR AFFINITY LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2007-12-27 — — WO disclosed
EP-1851210-A2 NITRO-SUBSTITUTED PHENYL-PIPERAZINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2007-11-07 — — EP disclosed
WO-2006069808-A2 NITRO-SUBSTITUTED PHENYL-PIPERAZINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2006-07-06 — — WO disclosed
EP-1676842-A1 Nitro-substituted phenyl-piperazine compounds, their preparation and use in medicaments LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2006-07-05 — — 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 (4 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-20100120747-A1 COMBINATION OF A CHOLINESTERASE INHIBITOR AND A COMPOUND WITH 5-HT6 RECEPTOR AFFINITY HTR6, AANAT, ACHE HTR6 1/4885EED 4271/4885MAPT 1416/4885
US-20100074955-A1 Combination of NMDA-Receptor Ligand and a Compound With 5-HT6 Receptor Affinity GRM6, GRIN3B, GRIN3A HTR6 4/4885EED 2992/4885MAPT 1966/4885
US-20080176854-A1 Nitro-Substituted Phenyl-Piperazine Compounds, Their Preparation and Use in Medicaments HTR6, HTR5A, P2RX5 HTR6 1/4885EED 3411/4885MAPT 3000/4885
US-20090042904-A1 Substituted Phenly-Piperazine Compounds, Their Preparation And Use In Medicaments HTR6, HTR5A, HTR7 HTR6 1/4885EED 2844/4885MAPT 2541/4885

“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.

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