SCHEMBL4028072

SCHEMBL4028072

COc1cc2c(cc1OC)[C@H](CCc1ccc(Cl)c(C(F)(F)F)c1)NCC2

nearest known ligand 0.55

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
BCHE P06276 1/20 0.52
GRIN2D O15399 4/20 0.48
GRIN3B O60391 4/20 0.48
GRIN1 Q05586 4/20 0.48
GRIN2A Q12879 4/20 0.48
GRIN2B Q13224 4/20 0.48
GRIN2C Q14957 4/20 0.48
GRIN3A Q8TCU5 4/20 0.48
KDM4C Q9H3R0 1/20 0.47
KMT2A Q03164 1/20 0.47
RAB9A P51151 1/20 0.46
KDM4E B2RXH2 1/20 0.45
MAPT P10636 1/20 0.45
PKM P14618 1/20 0.45

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
SCHEMBL4026394 0.89 BCHE (0.53) BCHEGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL5742829 0.89 BCHE (0.53) BCHEGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL4030387 0.87 BCHE (0.58) BCHEGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL4712855 0.87 BCHE (0.58) BCHEGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL4023796 0.87 BCHE (0.53) BCHEKDM4CKMT2AKDM4EMAPT
SCHEMBL990798 0.84 BCHE (0.57) BCHEKDM4CKMT2AKDM4EMAPT
SCHEMBL3346743 0.84 BCHE (0.57) BCHEKDM4CKMT2AKDM4EMAPT
SCHEMBL1680336 0.84 BCHE (0.57) BCHEKDM4CKMT2AKDM4EMAPT
SCHEMBL4027162 0.83 BCHE (0.64) BCHEKDM4CKMT2AKDM4EMAPT
Hydrochloric Acid SCHEMBL987382 0.83 BCHE (0.56) BCHEKDM4CKMT2AKDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1611104-B1 TETRAHYDROISOQUINOLYL ACETAMIDE DERIVATIVES FOR USE AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2009-07-01 EP disclosed
EP-1611104-B1 TETRAHYDROISOQUINOLYL ACETAMIDE DERIVATIVES FOR USE AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2009-07-01 EP disclosed
US-20060178515-A1 Tetrahydroisoquinolyl acetamide derivatives for use as orexin receptor antagonists ACTELION PHARMACEUTICALS, LTD. (CH) 2006-08-10 US disclosed
EP-1611104-A1 TETRAHYDROISOQUINOLYL ACETAMIDE DERIVATIVES FOR USE AS OREXIN RECEPTOR ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2006-01-04 EP disclosed
WO-2004085403-A1 TETRAHYDROISOQUINOLYL ACETAMIDE DERIVATIVES FOR USE AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2004-10-07 WO disclosed
WO-2004085403-A1 TETRAHYDROISOQUINOLYL ACETAMIDE DERIVATIVES FOR USE AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2004-10-07 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-20060178515-A1 Tetrahydroisoquinolyl acetamide derivatives for use as orexin receptor antagonists HCRTR2, HCRTR1, OXTR BCHE 1267/4885GRIN2D 346/4885GRIN3B 285/4885

“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.