SCHEMBL13428645

SCHEMBL13428645

COc1cc2c(cc1C)[C@H](C#N)C2

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAPT P10636 2/20 0.35
CYP3A4 P08684 2/20 0.35
MAPK1 P28482 3/20 0.35
ALDH1A1 P00352 2/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
ALOX15 P16050 1/20 0.35
HTR2A P28223 1/20 0.34
ATM Q13315 2/20 0.33
S1PR2 O95136 1/20 0.33
HPGD P15428 1/20 0.33
ACHE P22303 1/20 0.33
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
MAOA P21397 1/20 0.33
CYP2C19 P33261 1/20 0.32
DRD2 P14416 2/20 0.32
DRD1 P21728 2/20 0.32
TDP1 Q9NUW8 1/20 0.32

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
SCHEMBL3155023 1.00 MAPT (0.35) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL13428637 1.00 MAPT (0.35) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL4247917 0.93 HTR2A (0.37) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL15158554 0.93 HTR2A (0.37) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL15158556 0.93 HTR2A (0.37) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL7431595 0.88 CYP3A4 (0.43) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL333286 0.88 CYP3A4 (0.43) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL29693809 0.88 CYP3A4 (0.43) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL13428611 0.88 CYP3A4 (0.43) MAPTCYP3A4MAPK1ALDH1A1CYP2D6
SCHEMBL7543257 0.82 HTR2C (0.46) ALDH1A1HTR2AGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8778930-B2 Process for the resolution of enantiomers of (3,4-dimethoxy-bicyclo[4.2.0]octa-1,3,5-trien-7-yl)nitrile and application in the synthesis of ivabradine LES LABORATORIES SERVIER (FR) 2014-07-15 US disclosed
US-20130211070-A1 NEW PROCESS FOR THE RESOLUTION OF ENANTIOMERS OF (3,4 DIMETHOXY-BICYCLO[4.2.0]OCTA-1,3,5-TRIEN-7-YL)NITRILE AND APPLICATION IN THE SYNTHESIS OF IVABRADINE LES LABORATOIRES SERVIER (FR) 2013-08-15 US disclosed
US-20100056778-A1 Process for the resolution of enantiomers of (3,4-dimethoxy-bicyclo[4.2.0]octa-1,3,5-trien-7-yl) nitrile and application in the synthesis of ivabradine LES LABORATOIRES SERVIER (FR) 2010-03-04 US 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-20130211070-A1 NEW PROCESS FOR THE RESOLUTION OF ENANTIOMERS OF (3,4 DIMETHOXY-BICYCLO[4.2.0]OCTA-1,3,5-TRIEN-7-YL)NITRILE AND APPLICATION IN THE SYNTHESIS OF IVABRADINE HCN4, NISCH, SCN5A MAPT 4647/4885CYP3A4 8/4885MAPK1 1569/4885
US-20100056778-A1 Process for the resolution of enantiomers of (3,4-dimethoxy-bicyclo[4.2.0]octa-1,3,5-trien-7-yl) nitrile and application in the synthesis of ivabradine HCN4, NISCH, SCN5A MAPT 4569/4885CYP3A4 9/4885MAPK1 1644/4885

“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.