SCHEMBL2513644

SCHEMBL2513644

O=C1C[C@@H](c2ccccc2C(F)(F)F)CN1

nearest known ligand 0.56

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 2/20 0.56
HTR2C P28335 6/20 0.53
RBP4 P02753 6/20 0.44
CHRNB2 P17787 1/20 0.43
CHRNA4 P43681 1/20 0.43
TP53 P04637 3/20 0.42
HTR2A P28223 4/20 0.40
HTR2B P41595 4/20 0.40
MAPT P10636 1/20 0.39

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
SCHEMBL2513645 1.00 MTNR1A (0.56) MTNR1AHTR2CRBP4CHRNB2CHRNA4
SCHEMBL13525298 1.00 MTNR1A (0.56) MTNR1AHTR2CRBP4CHRNB2CHRNA4
SCHEMBL1269156 0.78 MTNR1A (0.61) MTNR1A
SCHEMBL10759562 0.75 MTNR1A (0.61) MTNR1ATP53MAPT
SCHEMBL31147241 0.75 TP53 (0.56) HTR2CRBP4CHRNB2CHRNA4TP53
SCHEMBL23778971 0.75 MTNR1A (0.61) MTNR1ACHRNB2CHRNA4
SCHEMBL7569154 0.75 TP53 (0.56) HTR2CRBP4CHRNB2CHRNA4TP53
SCHEMBL194726 0.73 HTR2C (0.51) HTR2CRBP4TP53HTR2BMAPT
SCHEMBL35210378 0.73 MTNR1A (0.55) MTNR1ATP53MAPT
SCHEMBL5007618 0.73 HTR2C (0.75) HTR2CRBP4CHRNB2CHRNA4HTR2B

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
US-20110245223-A1 HETEROCYCLIC COMPOUNDS JAPAN TOBACCO INC. (JP) 2011-10-06 US claimed
EP-1889842-A1 HETEROCYCLIC COMPOUND Japan Tobacco, Inc. (JP) 2008-02-20 EP claimed
US-20070072908-A1 Heterocyclic compounds JAPAN TOBACCO INC. (JP) 2007-03-29 US claimed
US-20110245223-A1 HETEROCYCLIC COMPOUNDS JAPAN TOBACCO INC. (JP) 2011-10-06 US disclosed
US-20100010219-A1 METHOD FOR PRODUCING PYRROLIDINE COMPOUND JAPAN TOBACCO INC. (JP) 2010-01-14 US disclosed
US-20100010219-A1 METHOD FOR PRODUCING PYRROLIDINE COMPOUND JAPAN TOBACCO INC. (JP) 2010-01-14 US disclosed
US-20100010219-A1 METHOD FOR PRODUCING PYRROLIDINE COMPOUND JAPAN TOBACCO INC. (JP) 2010-01-14 US disclosed
EP-2103603-A1 METHOD FOR PRODUCING PYRROLIDINE COMPOUND Japan Tobacco Inc. (JP) 2009-09-23 EP disclosed
EP-2103603-A1 METHOD FOR PRODUCING PYRROLIDINE COMPOUND Japan Tobacco Inc. (JP) 2009-09-23 EP disclosed
EP-1889842-A1 HETEROCYCLIC COMPOUND Japan Tobacco, Inc. (JP) 2008-02-20 EP disclosed
US-20070072908-A1 Heterocyclic compounds JAPAN TOBACCO INC. (JP) 2007-03-29 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 (3 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-20110245223-A1 HETEROCYCLIC COMPOUNDS HSD11B1, HSD11B2, CYP11B1 MTNR1A 419/4885HTR2C 1450/4885RBP4 2438/4885
US-20070072908-A1 Heterocyclic compounds HSD11B1, HSD11B2, CYP11B1 MTNR1A 419/4885HTR2C 1450/4885RBP4 2438/4885
US-20100010219-A1 METHOD FOR PRODUCING PYRROLIDINE COMPOUND HSD11B1, HSD11B2, HSD17B11 MTNR1A 1774/4885HTR2C 3041/4885RBP4 1812/4885

“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.