SCHEMBL1732997

SCHEMBL1732997

O=C(CCc1ccc(N2CCOCC2)nc1)c1ccccc1O

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AOC3 Q16853 1/20 0.54
CYP19A1 P11511 1/20 0.50
RAB9A P51151 2/20 0.47
CYP1A2 P05177 1/20 0.47
ALDH1A1 P00352 2/20 0.45
ME2 P23368 4/20 0.45
ME1 P48163 4/20 0.45
ME3 Q16798 4/20 0.45
PARP1 P09874 1/20 0.45
CNR2 P34972 1/20 0.44
ABCB1 P08183 3/20 0.43
CYP11B1 P15538 1/20 0.43
CYP11B2 P19099 1/20 0.43
KDM4E B2RXH2 2/20 0.43
POLB P06746 1/20 0.43
HPGD P15428 1/20 0.43
ALOX15 P16050 1/20 0.43
HSD17B10 Q99714 1/20 0.43
DGAT1 O75907 1/20 0.41
NPC1 O15118 1/20 0.41

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
SCHEMBL1735467 0.90 CYP19A1 (0.53) AOC3CYP19A1ME2ME1ME3
SCHEMBL1733516 0.88 CYP19A1 (0.52) AOC3CYP19A1ME2ME1ME3
SCHEMBL24297830 0.80 AOC3 (0.62) AOC3CYP1A2ALDH1A1ME2ME1
SCHEMBL19088554 0.76 AOC3 (0.53) AOC3ALDH1A1ME2ME1ME3
SCHEMBL21266676 0.76 AOC3 (0.61) AOC3RAB9ACYP1A2ALDH1A1ME2
SCHEMBL4951237 0.74 CYP19A1 (0.61) CYP19A1RAB9AALDH1A1KDM4ENPC1
SCHEMBL8182389 0.73 AOC3 (0.60) AOC3RAB9ACYP1A2ALDH1A1ME2
SCHEMBL30475671 0.72 AOC3 (0.62) AOC3CYP1A2ALDH1A1PARP1CNR2
SCHEMBL23683819 0.72 AOC3 (0.62) AOC3CYP1A2ALDH1A1PARP1CNR2
SCHEMBL8281443 0.72 CYP11B1 (0.58) AOC3CYP1A2ALDH1A1CNR2CYP11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8715761-B2 Flavor molecules GIVAUDAN S.A. (CH) 2014-05-06 US disclosed
US-20130281387-A1 Chemosensory Receptor Ligand-Based Therapies ELCELYX THERAPEUTICS, INC. (US) 2013-10-24 US disclosed
US-20130281387-A1 Chemosensory Receptor Ligand-Based Therapies ELCELYX THERAPEUTICS, INC. (US) 2013-10-24 US disclosed
US-8449936-B2 Flavor molecules GIVAUDAN SA (CH) 2013-05-28 US disclosed
WO-2012054528-A2 CHEMOSENSORY RECEPTOR LIGAND-BASED THERAPIES ELCELYX THERAPEUTICS, INC. (US) 2012-04-26 WO disclosed
EP-2259689-B1 FLAVOR MOLECULES GIVAUDAN SA (CH) 2011-11-16 EP disclosed
EP-2259689-A1 FLAVOR MOLECULES Givaudan SA (CH) 2010-12-15 EP disclosed
US-20100272656-A1 Flavor Molecules GIVAUDAN SA (CH) 2010-10-28 US disclosed
US-20100040753-A1 FLAVOR MOLECULES GIVAUDAN SA (CH) 2010-02-18 US disclosed
WO-2009105906-A1 FLAVOR MOLECULES GIVAUDAN SA (CH) 2009-09-03 WO 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-20100272656-A1 Flavor Molecules TAS2R30, TAS2R31, TAS2R1 AOC3 402/4885CYP19A1 3585/4885RAB9A 1700/4885
US-20100040753-A1 FLAVOR MOLECULES TAS2R30, TAS2R31, TAS2R1 AOC3 402/4885CYP19A1 3585/4885RAB9A 1700/4885
US-20130281387-A1 Chemosensory Receptor Ligand-Based Therapies GPR119, TAS1R2, TAS2R1 AOC3 2554/4885CYP19A1 2441/4885RAB9A 4004/4885

“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.