SCHEMBL3453137

SCHEMBL3453137

COc1ccc2c(c1)C(CN1CCCC1)NCC2

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.49
HTR2C P28335 1/20 0.49
HTR2B P41595 1/20 0.49
BCHE P06276 2/20 0.48
ACHE P22303 2/20 0.48
KMT2A Q03164 1/20 0.48
SIGMAR1 Q99720 1/20 0.47
GRIN2D O15399 4/20 0.44
GRIN3B O60391 4/20 0.44
GRIN1 Q05586 4/20 0.44
GRIN2A Q12879 4/20 0.44
GRIN2B Q13224 4/20 0.44
GRIN2C Q14957 4/20 0.44
GRIN3A Q8TCU5 4/20 0.44
KDM4C Q9H3R0 1/20 0.43
GID4 Q8IVV7 1/20 0.42

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
SCHEMBL9529368 0.90 BCHE (0.48) HTR2CBCHEACHEKMT2AGRIN2D
SCHEMBL329846 0.89 BCHE (0.49) HTR2CBCHEACHEKMT2AGRIN2D
SCHEMBL3452409 0.82 BCHE (0.58) BCHEACHEKMT2AGRIN2DGRIN3B
SCHEMBL9528729 0.80 HTR2A (0.44) HTR2AHTR2CHTR2BGRIN2DGRIN3B
SCHEMBL10514380 0.80 DRD2 (0.46) HTR2AHTR2CBCHEKMT2A
SCHEMBL330122 0.79 BCHE (0.51) HTR2CBCHEACHEKMT2AGRIN2D
Bromide SCHEMBL9529787 0.79 DRD2 (0.45) HTR2AHTR2CBCHEKMT2A
SCHEMBL9531086 0.77 HTR2A (0.52) HTR2AHTR2CHTR2BBCHEACHE
SCHEMBL28617783 0.77 OPRM1 (0.44) HTR2AHTR2CHTR2BKMT2AGRIN2D
SCHEMBL3453173 0.76 OPRM1 (0.56)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7820692-B2 Tetrahydro isoquinoline derivatives, preparation methods and medicinal uses thereof CHINA PHARMACEUTICAL UNIVERSITY (CN) 2010-10-26 US disclosed
US-20090275607-A1 Tetrahydro isoquinoline derivatives, preparation methods and medicinal uses thereof CHINA PHARMACEUTICAL UNIVERSITY (CN) 2009-11-05 US disclosed
EP-2045243-A1 TETRAHYDRO ISOQUINOLINE DERIVATIVES, PREPARATION METHODS AND MEDICINAL USES THEREOF China Pharmaceutical University (CN) 2009-04-08 EP disclosed
EP-0330360-B1 1,2,3,4-Tetrahydroisoquinolines, processes for their preparation, and their use as kappa-receptor agonists SMITHKLINE BEECHAM FARMA (IT) 1993-12-01 EP disclosed
US-4954509-A Isoquinoline derivatives and their use as analgesics DR. LO. ZAMBELETTI S.P.A. (IT) 1990-09-04 US disclosed
EP-0330360-A1 1,2,3,4-Tetrahydroisoquinolines, processes for their preparation, and their use as kappa-receptor agonists SmithKline Beecham Farmaceutici S.p.A. (IT) 1989-08-30 EP disclosed
EP-0330469-A2 Tetrahydroisoquinoline derivatives GLAXO GROUP LIMITED (GB) 1989-08-30 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 (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-20090275607-A1 Tetrahydro isoquinoline derivatives, preparation methods and medicinal uses thereof OPRK1, OPRD1, OPRL1 HTR2A 70/4885HTR2C 37/4885HTR2B 85/4885

“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.