SCHEMBL1645941

SCHEMBL1645941

ClNCC[C@@H]1CCc2ccc3c(c21)CCO3

nearest known ligand 0.68

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 19/20 0.68
MTNR1B P49286 19/20 0.68
ABCB11 O95342 1/20 0.65
SIGMAR1 Q99720 1/20 0.65
USP2 O75604 1/20 0.65
NQO2 P16083 1/20 0.34

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
SCHEMBL805875 0.89 MTNR1A (0.71) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL13985221 0.86 MTNR1A (0.72) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL23945053 0.86 MTNR1A (0.72) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL5020073 0.83 MTNR1A (0.69) MTNR1AMTNR1BABCB11SIGMAR1USP2
Hydrochloric Acid SCHEMBL4540516 0.82 MTNR1A (0.67) MTNR1AMTNR1BABCB11SIGMAR1USP2
Hydrochloric Acid SCHEMBL4540512 0.82 MTNR1A (0.67) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL12056685 0.82 MTNR1A (0.67) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL340076 0.82 MTNR1A (0.62) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL11917773 0.82 MTNR1A (0.62) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL340075 0.82 MTNR1A (0.62) MTNR1AMTNR1BABCB11SIGMAR1USP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1792899-B1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE AMINE DERIVATIVES TAKEDA PHARMACEUTICAL (JP) 2014-07-09 EP disclosed
US-20140066499-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE AMINE DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-03-06 US disclosed
US-20130079397-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE AMINE DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-03-28 US disclosed
US-20120088826-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE AMINE DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-12 US disclosed
US-20120083526-A1 SYNTHESIS OF 1-(2,3-DIHYDROBENZOFURAN-4-YL)ETHANONE AS INTERMEDIATE IN THE PREPARATION OF RAMELTEON LEK PHARMACEUTICALS D.D. (SI) 2012-04-05 US disclosed
US-8097737-B2 Process for production of optically active amine derivatives TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-01-17 US disclosed
US-20110184058-A1 SYNTHESIS OF 6,7-DIHYDRO-1H-INDENO[5, 4-B] FURAN-8(2H)-ONE AS INTERMEDIATE IN THE PREPARATION OF REMELTEON LEK PHARMACEUTICALS D.D. (SI) 2011-07-28 US disclosed
EP-2243775-A1 Synthesis of 1-(2,3-Dihydrobenzofuran-4-YL)ethanone as intermediate in the preparation of ramelteon LEK Pharmaceuticals d.d. (SI) 2010-10-27 EP disclosed
WO-2010115897-A2 SYNTHESIS OF 1-(2,3-DIHYDROBENZOFURAN-4-YL)ETHANONE AS INTERMEDIATE IN THE PREPARATION OF RAMELTEON LEK PHARMACEUTICALS D.D. (SI) 2010-10-14 WO disclosed
WO-2010007022-A1 SYNTHESIS OF 6,7-DIHYDRO-1H-INDENO[5,4-B]FURAN-8(2H)-ONE AS INTERMEDIATE IN THE PREPARATION OF RAMELTEON LEK PHARMACEUTICALS D.D. (SI) 2010-01-21 WO disclosed
US-20090036521-A1 Process for Production of Optically Active Amine Derivatives TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-02-05 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 (6 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-20140066499-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE AMINE DERIVATIVES INMT, TYR, PNMT MTNR1A 3077/4885MTNR1B 2236/4885ABCB11 3751/4885
US-20120083526-A1 SYNTHESIS OF 1-(2,3-DIHYDROBENZOFURAN-4-YL)ETHANONE AS INTERMEDIATE IN THE PREPARATION OF RAMELTEON CYP2J2, CYP2E1, CYP2B6 MTNR1A 2556/4885MTNR1B 2067/4885ABCB11 4414/4885
US-20110184058-A1 SYNTHESIS OF 6,7-DIHYDRO-1H-INDENO[5, 4-B] FURAN-8(2H)-ONE AS INTERMEDIATE IN THE PREPARATION OF REMELTEON CYP2B6, CYP2D6, CYP2J2 MTNR1A 153/4885MTNR1B 90/4885ABCB11 2358/4885
US-20090036521-A1 Process for Production of Optically Active Amine Derivatives INMT, TYR, PNMT MTNR1A 3077/4885MTNR1B 2236/4885ABCB11 3751/4885
US-20120088826-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE AMINE DERIVATIVES INMT, TYR, PNMT MTNR1A 3077/4885MTNR1B 2236/4885ABCB11 3751/4885
US-20130079397-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE AMINE DERIVATIVES INMT, TYR, PNMT MTNR1A 3077/4885MTNR1B 2236/4885ABCB11 3751/4885

“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.