SCHEMBL3918191

SCHEMBL3918191

COc1ccc2c([C@@H](O)CCCl)cccc2c1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 9/20 0.49
CYP2D6 P10635 1/20 0.44
MTNR1B P49286 8/20 0.42
ADRA2A P08913 1/20 0.42
ADRA1A P35348 1/20 0.42
CYP1A2 P05177 1/20 0.41
CYP2A6 P11509 1/20 0.41
HTR2C P28335 4/20 0.39
IDH1 O75874 1/20 0.39
ADRB2 P07550 1/20 0.38
ADRB1 P08588 1/20 0.38
ADRB3 P13945 1/20 0.38

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
SCHEMBL3918187 1.00 MTNR1A (0.49) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL3928924 0.89 MTNR1A (0.51) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL3928926 0.89 MTNR1A (0.51) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL3930770 0.84 MTNR1A (0.52) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL3930766 0.84 MTNR1A (0.52) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL10985186 0.81 HTR2A (0.45) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL10985779 0.81 HTR2A (0.45) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL3929101 0.79 CYP2D6 (0.50) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL3929104 0.79 CYP2D6 (0.50) MTNR1ACYP2D6MTNR1BADRA2AADRA1A
SCHEMBL3923362 0.77 CYP1A2 (0.47) ADRA2AADRA1ACYP1A2CYP2A6

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-1934159-B1 METHOD FOR FRACTIONATING STEREOISOMERIC COMPOUNDS BASF SE (DE) 2009-03-25 EP disclosed
US-20090030235-A1 METHOD FOR FRACTIONATING STEREOISOMERIC COMPOUNDS BASF SE (DE) 2009-01-29 US disclosed
EP-1934159-A1 METHOD FOR FRACTIONATING STEREOISOMERIC COMPOUNDS BASF SE (DE) 2008-06-25 EP disclosed
WO-2007036570-A1 METHOD FOR FRACTIONATING STEREOISOMERIC COMPOUNDS BASF AKTIENGESELLSCHAFT (DE) 2007-04-05 WO disclosed
US-6365398-B1 REACTING RACEMIC CARBOXYLIC ACID ESTER WITH RACEMIC ALCOHOL IN PRESENCE OF A CARBOXYL ESTER HYDROLASE BASF AKTIENGESELLSCHAFT (DE) 2002-04-02 US disclosed
EP-1031629-A2 Method of preparation of stereoisomeric carboxylic acid esters BASF AKTIENGESELLSCHAFT (DE) 2000-08-30 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-20090030235-A1 METHOD FOR FRACTIONATING STEREOISOMERIC COMPOUNDS ADH5, ADH1C, ADH1A MTNR1A 1491/4885CYP2D6 82/4885MTNR1B 583/4885

“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.