SCHEMBL548070

SCHEMBL548070

CC(C)C(C)(C#N)c1ccccc1Br

nearest known ligand 0.34

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 1/20 0.34
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
CA5A P35218 1/20 0.33
CA9 Q16790 1/20 0.33
ALDH1A1 P00352 1/20 0.31
CTSS P25774 1/20 0.31
CTSK P43235 1/20 0.31
CYP2D6 P10635 2/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 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
SCHEMBL9773258 0.79 CA1 (0.35) CA1CA2CA5ACA9
SCHEMBL30238802 0.76 CA1 (0.37) CA1CA2CA5ACA9ALDH1A1
SCHEMBL3533547 0.76 CA1 (0.37) CA1CA2CA5ACA9ALDH1A1
SCHEMBL14349291 0.72 CYP2D6 (0.44) ALDH1A1CYP2D6CYP1A2CYP3A4
SCHEMBL9935977 0.69 CYP2A6 (0.32) ALDH1A1CTSSCTSK
SCHEMBL9686923 0.69 CA2 (0.41) CA1CA2CA5ACA9ALDH1A1
SCHEMBL30503531 0.68 ALDH1A1 (0.50) CA1CA2CA5ACA9ALDH1A1
SCHEMBL9275642 0.68 ALDH1A1 (0.43) CA1CA2CA5ACA9ALDH1A1
SCHEMBL5080120 0.68 ALDH1A1 (0.43) CA1CA2CA5ACA9ALDH1A1
SCHEMBL28655742 0.68 ALDH1A1 (0.43) CA1CA2CA5ACA9ALDH1A1

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
US-8288581-B2 Process for the preparation of functionalised benzocyclobutenes, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid LES LABORATOIRES SERVIER (FR) 2012-10-16 US disclosed
US-20120116112-A1 PROCESS FOR THE PREPARATION OF FUNCTIONALISED BENZOCYCLOBUTENES, AND APPLICATION IN THE SYNTHESIS OF IVABRADINE AND ADDITION SALTS THEREOF WITH A PHARMACEUTICALLY ACCEPTABLE ACID LES LABORATOIRES SERVIER (FR) 2012-05-10 US disclosed
US-8110701-B2 Process for the preparation of functionalised benzocyclobutenes, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid LES LABORATOIRES SERVIER (FR) 2012-02-07 US disclosed
WO-2010007253-A2 NOVEL METHOD FOR PREPARING FUNCTIONALIZED BENZOCYCLOBUTENES, AND USE IN THE SYNTHESIS OF IVABRADINE AND OF ADDITION SALTS THEREOF WITH A PHARMACEUTICALLY ACCEPTABLE ACID LES LABORATOIRES SERVIER (FR) 2010-01-21 WO disclosed
US-20100016580-A1 Process for the preparation of functionalised benzocyclobutenes, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid LES LABORATOIRES SERVIER (FR) 2010-01-21 US disclosed
EP-2145871-A1 New method for preparing functionalised benzocyclobutenes and its application to the synthesis of ivabradine and its addition salts with a pharmaceutically acceptable acid. Les Laboratoires Servier (FR) 2010-01-20 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 (2 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-20100016580-A1 Process for the preparation of functionalised benzocyclobutenes, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid BDKRB2, HRH2, C1R L3MBTL1 3517/4885CA1 1101/4885CA2 412/4885
US-20120116112-A1 PROCESS FOR THE PREPARATION OF FUNCTIONALISED BENZOCYCLOBUTENES, AND APPLICATION IN THE SYNTHESIS OF IVABRADINE AND ADDITION SALTS THEREOF WITH A PHARMACEUTICALLY ACCEPTABLE ACID CYP4F2, CYP2B6, CYP4F8 L3MBTL1 4619/4885CA1 2099/4885CA2 648/4885

“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.