SCHEMBL14968477

SCHEMBL14968477

C/C=C/C(F)(F)COc1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.39
HDAC2 Q92769 2/20 0.39
KCNA3 P22001 1/20 0.39
LTA4H P09960 2/20 0.37
HTR1B P28222 2/20 0.36
LMNA P02545 1/20 0.36
HTR1D P28221 1/20 0.36
TBXA2R P21731 1/20 0.36
TAAR1 Q96RJ0 1/20 0.35
ALDH1A1 P00352 1/20 0.35
RECQL P46063 1/20 0.35
AOC3 Q16853 1/20 0.35
AOC2 O75106 1/20 0.35
MAOA P21397 1/20 0.35
MAOB P27338 1/20 0.35

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
SCHEMBL16613903 0.81 HDAC1 (0.42) HDAC1HDAC2KCNA3LMNATBXA2R
SCHEMBL16613936 0.81 ALDH1A1 (0.42) HDAC1HDAC2KCNA3LTA4HTAAR1
SCHEMBL10076987 0.81 LMNA (0.41) HDAC1HDAC2KCNA3LTA4HLMNA
Potassium Ion SCHEMBL17421828 0.77 HDAC1 (0.36) HDAC1HDAC2KCNA3TBXA2RTAAR1
SCHEMBL20749935 0.77 HDAC1 (0.40) HDAC1HDAC2KCNA3TBXA2RALDH1A1
SCHEMBL17429872 0.75 HDAC1 (0.38) HDAC1HDAC2KCNA3TBXA2RALDH1A1
SCHEMBL12956629 0.74 KCNA3 (0.46) HDAC1HDAC2KCNA3LTA4HHTR1B
SCHEMBL20441229 0.74 TBXA2R (0.39) HDAC1HDAC2LTA4HTBXA2R
SCHEMBL2280790 0.73 ALDH1A1 (0.50) HDAC1HDAC2KCNA3LTA4HLMNA
SCHEMBL14227125 0.71 KCNA3 (0.43) HDAC1HDAC2KCNA3LTA4HHTR1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2017189953-A1 POLY(KETALS) AND RELATED COMPOSITIONS AND METHODS CHILDREN'S MEDICAL CENTER CORPORATION (US) 2017-11-02 WO disclosed
US-9670234-B2 Metal-catalyzed asymmetric 1,4-conjugate addition of vinylboron compounds to 2-substituted-4-oxy-cyclopent-2-en-1-ones yielding prostaglandins and prostaglandin analogs SCINOPHARM TAIWAN, LTD. (TW) 2017-06-06 US disclosed
US-20160237056-A1 NOVEL SYNTHESIS ROUTES FOR PROSTAGLANDINS AND PROSTAGLANDIN INTERMEDIATES USING METATHESIS PATHEON API SERVICES INC. 2016-08-18 US disclosed
US-20160237056-A1 NOVEL SYNTHESIS ROUTES FOR PROSTAGLANDINS AND PROSTAGLANDIN INTERMEDIATES USING METATHESIS PATHEON API SERVICES INC. 2016-08-18 US disclosed
US-20160009740-A1 METAL-CATALYZED ASYMMETRIC 1,4-CONJUGATE ADDITION OF VINYLBORON COMPOUNDS TO 2-SUBSTITUTED-4-OXY-CYCLOPENT-2-EN-1-ONES YIELDING PROSTAGLANDINS AND PROSTAGLANDIN ANALOGS SCINOPHARM TAIWAN, LTD. (TW) 2016-01-14 US disclosed
WO-2015048736-A1 NOVEL SYNTHESIS ROUTES FOR PROSTAGLANDINS AND PROSTAGLANDIN INTERMEDIATES USING METATHESIS IRIX PHARMACEUTICALS, INC. (US) 2015-04-02 WO disclosed
US-20130131106-A1 BIFUNCTIONAL RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE INSPIRE PHARMACEUTICALS, INC. (US) 2013-05-23 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-20160237056-A1 NOVEL SYNTHESIS ROUTES FOR PROSTAGLANDINS AND PROSTAGLANDIN INTERMEDIATES USING METATHESIS PTGES, PTGIS, PTGES2 HDAC1 4768/4885HDAC2 4261/4885KCNA3 2690/4885
US-20160009740-A1 METAL-CATALYZED ASYMMETRIC 1,4-CONJUGATE ADDITION OF VINYLBORON COMPOUNDS TO 2-SUBSTITUTED-4-OXY-CYCLOPENT-2-EN-1-ONES YIELDING PROSTAGLANDINS AND PROSTAGLANDIN ANALOGS PTGIS, PTGER1, PTGS1 HDAC1 4196/4885HDAC2 2269/4885KCNA3 992/4885
US-20130131106-A1 BIFUNCTIONAL RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE ROCK2, ROCK1, RHOA HDAC1 897/4885HDAC2 1086/4885KCNA3 4312/4885

“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.