SCHEMBL4514045

SCHEMBL4514045

NC(=O)C1NCCc2c[c]ccc21

nearest known ligand 0.44

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
SIRT1 Q96EB6 1/20 0.36
SLC6A2 P23975 2/20 0.36
SLC6A4 P31645 2/20 0.36
OPRM1 P35372 3/20 0.31
MAPT P10636 1/20 0.31
MAPKAPK2 P49137 1/20 0.30
KDM1A O60341 1/20 0.30

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
Hydrochloric Acid SCHEMBL4514461 0.98 TSHR (0.47) TSHRNPSR1SIRT1SLC6A2SLC6A4
Hydrochloric Acid SCHEMBL3878664 0.98 TSHR (0.47) TSHRNPSR1SIRT1SLC6A2SLC6A4
SCHEMBL4512714 0.88 TSHR (0.44) TSHRNPSR1SIRT1SLC6A2SLC6A4
Hydrochloric Acid SCHEMBL4517854 0.87 TSHR (0.47) TSHRNPSR1SIRT1SLC6A2SLC6A4
SCHEMBL29866456 0.78 TSHR (0.71) TSHRNPSR1SLC6A2SLC6A4OPRM1
SCHEMBL42951 0.78 TSHR (0.71) TSHRNPSR1SLC6A2SLC6A4OPRM1
SCHEMBL16303077 0.78 TSHR (0.71) TSHRNPSR1SLC6A2SLC6A4OPRM1
SCHEMBL6192741 0.77
SCHEMBL5727050 0.77 DRD1 (0.33) SLC6A2SLC6A4MAPT
Hydrochloric Acid SCHEMBL15569335 0.76 TSHR (0.73) TSHRNPSR1SLC6A2SLC6A4OPRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2007729-B1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS ESTEVE LABOR DR (ES) 2012-06-27 EP claimed
US-20090209528-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUND, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2009-08-20 US claimed
EP-2007729-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2008-12-31 EP claimed
WO-2007107373-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE S.A. (DE) 2007-09-27 WO claimed
US-5919795-A ATHEROSCLEROSIS THERAPY PFIZER INC. (US) 1999-07-06 US claimed
EP-0832069-A1 BIPHENYL-2-CARBOXYLIC ACID-TETRAHYDRO-ISOQUINOLIN-6-YL AMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS INHIBITORS OF MICROSOMAL TRIGLYCERIDE TRANSFER PROTEIN AND/OR APOLIPOPROTEIN B (Apo B) SECRETION PFIZER INC. (US) 1998-04-01 EP claimed
WO-1996040640-A1 BIPHENYL-2-CARBOXYLIC ACID-TETRAHYDRO-ISOQUINOLIN-6-YL AMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS INHIBITORS OF MICROSOMAL TRIGLYCERIDE TRANSFER PROTEIN AND/OR APOLIPOPROTEIN B (Apo B) SECRETION PFIZER INC. (US) 1996-12-19 WO claimed
EP-2007729-B1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS ESTEVE LABOR DR (ES) 2012-06-27 EP disclosed
US-20090209528-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUND, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2009-08-20 US disclosed
EP-2007729-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2008-12-31 EP disclosed
WO-2007107373-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS, THEIR PREPARATION AND USE IN MEDICAMENTS LABORATORIOS DEL DR. ESTEVE S.A. (DE) 2007-09-27 WO disclosed
EP-1837332-A1 Substituted tetrahydroisoquinoline compounds, their preparation and use in medicaments LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2007-09-26 EP disclosed
EP-1806149-A1 SOLID MEDICINAL PREPARATION IMPROVED IN SOLUBILITY AND STABILITY AND PROCESS FOR PRODUCING THE SAME Japan Tobacco, Inc. (JP) 2007-07-11 EP disclosed
US-6147214-A Process and intermediates for the preparation of 4'-trifluoromethyl-biphenyl-2-carboxylic acid (1,2,3,4-tetrahydro-isoquinolin-6-yl)-amide PFIZER INC (US) 2000-11-14 US disclosed
CN-1252792-A Process and intermediates for the preparation of 4'-trifluoromethyl-bipheyl-2-carboxylic acid (1,2,3,4-tetrahydro-isoquinolin-6-yl)-amide PFIZER (US) 2000-05-10 CN disclosed
EP-0975598-A1 PROCESS AND INTERMEDIATES FOR THE PREPARATION OF 4'-TRIFLUOROMETHYL-BIPHENYL-2-CARBOXYLIC ACID (1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-YL)-AMIDE PFIZER INC. (US) 2000-02-02 EP disclosed
US-5919795-A ATHEROSCLEROSIS THERAPY PFIZER INC. (US) 1999-07-06 US disclosed
WO-1998047875-A1 PROCESS AND INTERMEDIATES FOR THE PREPARATION OF 4'-TRIFLUOROMETHYL-BIPHENYL-2-CARBOXYLIC ACID (1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-YL)-AMIDE PFIZER INC. (US) 1998-10-29 WO disclosed
EP-0832069-A1 BIPHENYL-2-CARBOXYLIC ACID-TETRAHYDRO-ISOQUINOLIN-6-YL AMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS INHIBITORS OF MICROSOMAL TRIGLYCERIDE TRANSFER PROTEIN AND/OR APOLIPOPROTEIN B (Apo B) SECRETION PFIZER INC. (US) 1998-04-01 EP disclosed
WO-1996040640-A1 BIPHENYL-2-CARBOXYLIC ACID-TETRAHYDRO-ISOQUINOLIN-6-YL AMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS INHIBITORS OF MICROSOMAL TRIGLYCERIDE TRANSFER PROTEIN AND/OR APOLIPOPROTEIN B (Apo B) SECRETION PFIZER INC. (US) 1996-12-19 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 (1 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-20090209528-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUND, THEIR PREPARATION AND USE IN MEDICAMENTS HTR6, HTR5A, HTR7 TSHR 846/4885NPSR1 156/4885SIRT1 1542/4885

“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.