SCHEMBL473954

SCHEMBL473954

CC(C=O)c1ccc(Oc2ccc(C#N)c(Cl)c2)cc1Cl

nearest known ligand 0.49

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
AR P10275 5/20 0.49
PGR P06401 3/20 0.43
ESRRA P11474 1/20 0.40
SLC22A12 Q96S37 6/20 0.38
TRPV4 Q9HBA0 1/20 0.37
KDM4E B2RXH2 1/20 0.37
ALDH1A1 P00352 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
MRGPRX4 Q96LA9 1/20 0.37
NR3C1 P04150 1/20 0.37

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
SCHEMBL479810 0.86 MERTK (0.40) KDM4E
SCHEMBL28034745 0.76 HTR2A (0.44) ALDH1A1
SCHEMBL3696845 0.76 AR (0.51) ARPGRESRRASLC22A12TRPV4
SCHEMBL177449 0.75 AR (0.53) ARPGRTRPV4KDM4EALDH1A1
SCHEMBL474005 0.73 AR (0.68) ARPGRSLC22A12TRPV4
SCHEMBL4751606 0.73 PGR (0.44) ARPGRESRRATRPV4MRGPRX4
SCHEMBL8543199 0.73 AR (0.62) ARPGRSLC22A12TRPV4ALDH1A1
SCHEMBL4171318 0.72 AR (0.58) ARPGRSLC22A12
SCHEMBL4184922 0.71 AR (0.65) ARPGRSLC22A12TRPV4ALDH1A1
SCHEMBL10777839 0.71 AR (0.49) ARPGRESRRASLC22A12TRPV4

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 AR 189/4885PGR 317/4885ESRRA 70/4885
US-20100249124-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS NR3C1, NR3C2, MC2R AR 195/4885PGR 318/4885ESRRA 71/4885
US-20120232071-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS NR3C1, NR3C2, MC2R AR 189/4885PGR 317/4885ESRRA 70/4885

“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.