Sugi Predict

Sugi Predict / Compounds / SCHEMBL4549077

SCHEMBL4549077

SCHEMBL4549077

Cc1ccc(C#N)cc1CC=O

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.38
▸ FFAR1 O14842 2/20 0.38
▸ CYP2A6 P11509 2/20 0.38
▸ FFAR4 Q5NUL3 2/20 0.36
▸ SETDB1 Q15047 1/20 0.36
▸ CA1 P00915 2/20 0.35
▸ CA2 P00918 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.34
▸ CYP1A2 P05177 1/20 0.34
▸ CYP3A4 P08684 1/20 0.34
▸ GAA P10253 1/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ NPSR1 Q6W5P4 1/20 0.34
▸ AR P10275 3/20 0.33
▸ TSHR P16473 1/20 0.33
▸ RECQL P46063 1/20 0.33
▸ PTGDR2 Q9Y5Y4 1/20 0.33
▸ MRGPRX4 Q96LA9 1/20 0.33
▸ EGLN2 Q96KS0 1/20 0.33

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
SCHEMBL2724438 0.86 CYP2A6 (0.38) ALDH1A1FFAR1CYP2A6FFAR4SETDB1
SCHEMBL9447458 0.82 GABRA1 (0.38) ALDH1A1FFAR1CYP2A6FFAR4SETDB1
SCHEMBL13199458 0.81 CYP2A6 (0.48) ALDH1A1FFAR1CYP2A6FFAR4SETDB1
SCHEMBL22298177 0.78 SRC (0.38) ALDH1A1FFAR1CYP2A6FFAR4SETDB1
SCHEMBL4549687 0.78 SLC6A4 (0.46) ALDH1A1GAAARMAPT
SCHEMBL30902332 0.76 TRPV4 (0.50) ALDH1A1GAAPTGDR2MAPT
SCHEMBL18934890 0.76 LOXL2 (0.47) ALDH1A1FFAR1CYP2A6FFAR4SETDB1
SCHEMBL18179295 0.76 CYP2A6 (0.41) ALDH1A1FFAR1CYP2A6FFAR4SETDB1
SCHEMBL8436238 0.76 CYP2A6 (0.41) ALDH1A1FFAR1CYP2A6FFAR4SETDB1
SCHEMBL4390194 0.76 CYP2A6 (0.41) ALDH1A1FFAR1CYP2A6FFAR4SETDB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9056859-B2 Inhibitors of the renal outer medullary potassium channel MERCK SHARP & DOHME CORP. (US) 2015-06-16 — — US disclosed
US-9056859-B2 Inhibitors of the renal outer medullary potassium channel MERCK SHARP & DOHME CORP. (US) 2015-06-16 — — US disclosed
EP-2632464-B1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME (US) 2015-04-29 — — EP disclosed
US-20130217680-A1 Inhibitors of the Renal Outer Medullary Potassium Channel MERCK SHARP & DOHME LLC 2013-08-22 — — US disclosed
US-20130217680-A1 Inhibitors of the Renal Outer Medullary Potassium Channel MERCK SHARP & DOHME LLC 2013-08-22 — — US disclosed
WO-2012058134-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 (1 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-20130217680-A1 Inhibitors of the Renal Outer Medullary Potassium Channel KCNJ11, KCNJ1, KCNJ2 ALDH1A1 1549/4885FFAR1 1874/4885CYP2A6 3444/4885

“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.