SCHEMBL474428

SCHEMBL474428

COc1ccc(CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c(Cl)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CBX7 O95931 2/20 0.46
CDYL2 Q8N8U2 2/20 0.46
CDYL Q9Y232 2/20 0.46
CDY1; CDY1B Q9Y6F8 2/20 0.46
ALDH1A1 P00352 1/20 0.46
ALOX15 P16050 1/20 0.42
HTT P42858 2/20 0.41
PTGER3 P43115 1/20 0.41
USP30 Q70CQ3 1/20 0.41
MAPT P10636 1/20 0.41
HSD17B10 Q99714 1/20 0.41
CTNNB1 P35222 2/20 0.40
WNT3A P56704 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
CPT1A P50416 1/20 0.38
CPT1B Q92523 1/20 0.38
MEN1 O00255 1/20 0.38
TSHR P16473 1/20 0.38
KMT2A Q03164 1/20 0.38
NPSR1 Q6W5P4 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
SCHEMBL474378 0.92 CBX7 (0.46) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL474465 0.92 CBX7 (0.44) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL474450 0.88 CBX7 (0.49) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL474625 0.86 PTGER3 (0.42) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL474479 0.85 CBX7 (0.46) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL474667 0.83 MAP3K5 (0.38) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL2816347 0.79 ALDH1A1 (0.41) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL18581880 0.78 CPT1A (0.49) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL29663662 0.78 PDE3B (0.49) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1
SCHEMBL26654963 0.78 PDE3B (0.49) CBX7CDYL2CDYLCDY1; CDY1BALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2411365-B1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS HOFFMANN LA ROCHE (CH) 2014-03-19 EP disclosed
US-20130172335-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2013-07-04 US disclosed
US-8450313-B2 2,3-diaryl- or heteroaryl-substituted 1,1,1-trifluoro-2-hydroxypropyl compounds HOFFMANN-LA ROCHE INC. (US) 2013-05-28 US disclosed
US-8268820-B2 2,3-diaryl- or heteroaryl-substituted 1,1,1-trifluoro-2-hydroxypropyl compounds HOFFMANN-LA ROCHE INC. (US) 2012-09-18 US disclosed
US-20120232071-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS HUNZIKER DANIEL (CH) 2012-09-13 US disclosed
EP-2411365-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS F. Hoffmann-La Roche AG (CH) 2012-02-01 EP disclosed
WO-2010108903-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2010-09-30 WO disclosed
US-20100249124-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS HOFFMANN-LA ROCHE, INC. 2010-09-30 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-20130172335-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS NR3C1, NR3C2, MC2R CBX7 3350/4885CDYL2 1678/4885CDYL 1438/4885
US-20100249124-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS NR3C1, NR3C2, MC2R CBX7 3212/4885CDYL2 1783/4885CDYL 1555/4885
US-20120232071-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS NR3C1, NR3C2, MC2R CBX7 3350/4885CDYL2 1678/4885CDYL 1438/4885

“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.