SCHEMBL333286

SCHEMBL333286

COc1cc2c(cc1OC)C(C#N)C2

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.43
MAPT P10636 1/20 0.43
MAOA P21397 3/20 0.41
ALDH1A1 P00352 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
ALOX15 P16050 1/20 0.41
MAPK1 P28482 1/20 0.41
TSHR P16473 1/20 0.41
RAD52 P43351 1/20 0.41
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
ACHE P22303 1/20 0.39
DRD2 P14416 1/20 0.37
DRD1 P21728 1/20 0.37

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
SCHEMBL29693809 1.00 CYP3A4 (0.43) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL7431595 1.00 CYP3A4 (0.43) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL13428611 1.00 CYP3A4 (0.43) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL13428637 0.88 MAPT (0.35) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL13428645 0.88 MAPT (0.35) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL3155023 0.88 MAPT (0.35) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL15158556 0.88 HTR2A (0.37) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL15158554 0.88 HTR2A (0.37) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL4247917 0.88 HTR2A (0.37) CYP3A4MAPTMAOAALDH1A1CYP2D6
SCHEMBL7543257 0.86 HTR2C (0.46) ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2019202611-A1 AN IMPROVED PROCESS FOR THE SYNTHESIS OF IVABRADINE AND ITS PHARMACEUTICALLY ACCEPTABLE SALTS METROCHEM API PVT (IN) 2019-10-24 WO claimed
EP-2566850-B1 INDUSTRIAL PROCESS FOR THE SYNTHESIS OF IVABRADINE HYDROBROMIDE SALT RICHTER GEDEON NYRT (HU) 2018-04-11 EP claimed
EP-2566850-A1 INDUSTRIAL PROCESS FOR THE SYNTHESIS OF IVABRADINE SALTS Richter Gedeon Nyrt. (HU) 2013-03-13 EP claimed
WO-2011138625-A1 INDUSTRIAL PROCESS FOR THE SYNTHESIS OF IVABRADINE SALTS RICHTER GEDEON NYRT. (HU) 2011-11-10 WO claimed
CN-114324714-B Method for detecting (1S) -4, 5-dimethoxy-1- [ (methylamino) methyl ] benzocyclobutane hydrochloride 海南鑫开源医药科技有限公司 2023-06-30 CN disclosed
CN-114324714-A Method for detecting (1S) -4, 5-dimethoxy-1- [ (methylamino) methyl ] benzocyclobutane hydrochloride 海南鑫开源医药科技有限公司 2022-04-12 CN disclosed
WO-2019202611-A1 AN IMPROVED PROCESS FOR THE SYNTHESIS OF IVABRADINE AND ITS PHARMACEUTICALLY ACCEPTABLE SALTS METROCHEM API PVT (IN) 2019-10-24 WO disclosed
WO-2019202611-A1 AN IMPROVED PROCESS FOR THE SYNTHESIS OF IVABRADINE AND ITS PHARMACEUTICALLY ACCEPTABLE SALTS METROCHEM API PVT (IN) 2019-10-24 WO disclosed
EP-2566850-B1 INDUSTRIAL PROCESS FOR THE SYNTHESIS OF IVABRADINE HYDROBROMIDE SALT RICHTER GEDEON NYRT (HU) 2018-04-11 EP disclosed
EP-2566850-B1 INDUSTRIAL PROCESS FOR THE SYNTHESIS OF IVABRADINE HYDROBROMIDE SALT RICHTER GEDEON NYRT (HU) 2018-04-11 EP disclosed
EP-2803659-B1 Method for synthesising 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile and use for synthesising ivabradine and the added salts thereof with a pharmaceutically acceptable acid SERVIER LAB (FR) 2017-01-04 EP disclosed
EP-2803659-B1 Method for synthesising 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile and use for synthesising ivabradine and the added salts thereof with a pharmaceutically acceptable acid SERVIER LAB (FR) 2017-01-04 EP disclosed
US-20050261376-A1 PROCESS FOR THE SYNTHESIS OF (IS)-4,5-DIMETHOXY-1-(METHYLAMINOMETHYL)-BENZOCYCLOBUTANE AND ADDITION SALTS THEREOF, AND TO THE APPLICATION THEREOF IN THE SYNTHESIS OF IVABRADINE AND ADDITION SALTS THEREOF WITH A PHARMACEUTICALLY ACCEPTABLE ACID LES LABORATOIRES SERVIER (FR) 2005-11-24 US disclosed
EP-1598333-A1 Process for the preparation of (1S)-4,5-dimethoxy-1-(methylaminomethyl)-benzocyclobutane, acid addition salts thereof and its use for the synthesis of ivabradine and for its pharmaceutically acceptable acid addition salts Les Laboratoires Servier (FR) 2005-11-23 EP disclosed
EP-0940386-B1 Benzocyclobutan compounds, their process for preparation and pharmaceutical compositions containing them SERVIER LAB (FR) 2002-05-22 EP disclosed
US-6107345-A ANTIDEPRESSANT; PSYCHOLOGICAL DISORDERS ADIR ET COMPAGNIE (FR) 2000-08-22 US disclosed
EP-0940386-A1 Benzocyclobutan compounds, their process for preparation and pharmaceutical compositions containing them ADIR ET COMPAGNIE (FR) 1999-09-08 EP disclosed
US-5296482-A (Benzocycloalkyl) alkylamines ADIR ET COMPAGNIE (FR) 1994-03-22 US disclosed
US-4567181-A Bicyclo (4.2.0) 1,3,5-octatriene compounds and use as α-adrenergics ADIR, S.A.R.L. (FR) 1986-01-28 US disclosed
EP-0043194-A2 Bicyclo-octatriene derivatives, pharmaceutical compositions containing them and processes and intermediates for their production FISONS plc (GB) 1982-01-06 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-20050261376-A1 PROCESS FOR THE SYNTHESIS OF (IS)-4,5-DIMETHOXY-1-(METHYLAMINOMETHYL)-BENZOCYCLOBUTANE AND ADDITION SALTS THEREOF, AND TO THE APPLICATION THEREOF IN THE SYNTHESIS OF IVABRADINE AND ADDITION SALTS THEREOF WITH A PHARMACEUTICALLY ACCEPTABLE ACID CYP4B1, CYP4F2, CYP2S1 CYP3A4 12/4885MAPT 4805/4885MAOA 750/4885

“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.