SCHEMBL2731330

SCHEMBL2731330

CCOc1cc(CC(=O)O)ccc1C#N

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 1/20 0.48
FFAR4 Q5NUL3 1/20 0.48
ALDH1A1 P00352 3/20 0.48
GAA P10253 2/20 0.48
TSHR P16473 1/20 0.48
NFKB1 P19838 1/20 0.48
TDP1 Q9NUW8 1/20 0.48
RXRA P19793 2/20 0.47
RXRB P28702 2/20 0.47
RXRG P48443 2/20 0.47
SLC22A12 Q96S37 2/20 0.47
PTGDR2 Q9Y5Y4 1/20 0.47
XDH P47989 1/20 0.46
S1PR1 P21453 1/20 0.46
THRB P10828 1/20 0.44
KCNJ1 P48048 1/20 0.44
KCNH2 Q12809 1/20 0.44
HPGD P15428 1/20 0.43
KDM4E B2RXH2 1/20 0.43
LMNA P02545 1/20 0.43

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
SCHEMBL2728844 0.85 GAA (0.62) ALDH1A1GAATSHRNFKB1TDP1
SCHEMBL16954928 0.81 AR (0.46) FFAR1FFAR4ALDH1A1GAAXDH
SCHEMBL7897205 0.81 SLC22A12 (0.67) FFAR1FFAR4ALDH1A1GAATSHR
SCHEMBL24488787 0.81 KCNJ1 (0.46) FFAR1FFAR4ALDH1A1TDP1XDH
SCHEMBL1883666 0.81 ALDH1A1 (0.58) ALDH1A1GAATSHRNFKB1TDP1
SCHEMBL27512701 0.80 XDH (0.41) FFAR1FFAR4ALDH1A1GAAPTGDR2
Hydrochloric Acid SCHEMBL2525777 0.80 ALDH1A1 (0.57) ALDH1A1GAATSHRNFKB1TDP1
Bromide SCHEMBL10998875 0.80 ALDH1A1 (0.57) ALDH1A1GAATSHRNFKB1TDP1
SCHEMBL2722907 0.79 KCNJ1 (0.46) FFAR1FFAR4ALDH1A1GAATDP1
SCHEMBL5320828 0.79 GAA (0.62) ALDH1A1GAATSHRNFKB1TDP1

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
EP-2956142-B1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME (US) 2017-09-20 EP disclosed
US-9604998-B2 Inhibitors of the renal outer medullary potassium channel MERCK SHARP & DOHME CORP. (US) 2017-03-28 US disclosed
CN-106432292-A Three-dimensional zinc coordination polymer containing mixed ligand as well as preparation method and application thereof 齐鲁工业大学 2017-02-22 CN disclosed
US-20160002259-A1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME CORP. (US) 2016-01-07 US disclosed
EP-2632465-B1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME (US) 2015-12-30 EP disclosed
EP-2956142-A2 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL Merck Sharp & Dohme Corp. (US) 2015-12-23 EP disclosed
US-9073882-B2 Inhibitors of the renal outer medullary potassium channel MERCK SHARP & DOHME CORP. (US) 2015-07-07 US disclosed
WO-2014126944-A2 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME CORP. (US) 2014-08-21 WO disclosed
EP-2632465-A1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL Merck Sharp & Dohme Corp. (US) 2013-09-04 EP disclosed
US-20130225561-A1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME LLC 2013-08-29 US disclosed
WO-2012058116-A1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME CORP. (US) 2012-05-03 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 (2 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-20130225561-A1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL KCNJ11, KCNJ1, KCNJ2 FFAR1 1982/4885FFAR4 3444/4885ALDH1A1 1376/4885
US-20160002259-A1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL KCNJ11, KCNJ1, KCNJ2 FFAR1 1914/4885FFAR4 3044/4885ALDH1A1 2114/4885

“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.