SCHEMBL2730801

SCHEMBL2730801

COc1ccc(CC=O)c(C)c1C#N

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.41
MAPT P10636 2/20 0.40
LMNA P02545 1/20 0.40
CYP2C9 P11712 1/20 0.40
GAA P10253 2/20 0.36
IMPDH2 P12268 3/20 0.36
IMPDH1 P20839 1/20 0.36
HSD17B10 Q99714 5/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
KDM4E B2RXH2 6/20 0.34
HPGD P15428 3/20 0.34
MEN1 O00255 1/20 0.34
USP2 O75604 1/20 0.34
KMT2A Q03164 1/20 0.34
FDPS P14324 1/20 0.33
MAPK1 P28482 1/20 0.33
SMN1; SMN2 Q16637 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
SCHEMBL4779658 0.80 MEN1 (0.47) ALDH1A1MAPTLMNAIMPDH2HSD17B10
SCHEMBL2728569 0.78 ALDH1A1 (0.34) ALDH1A1LMNAHSD17B10KDM4EMEN1
SCHEMBL2723318 0.75 IMPDH2 (0.43) ALDH1A1IMPDH2IMPDH1KDM4EUSP2
SCHEMBL5610695 0.73 MEN1 (0.44) ALDH1A1MAPTLMNAIMPDH2KDM4E
SCHEMBL4549687 0.73 SLC6A4 (0.46) ALDH1A1MAPTGAAMEN1USP2
SCHEMBL2725970 0.73 AR (0.44) MAPTUSP2
SCHEMBL5495434 0.72 ALDH1A1 (0.38) ALDH1A1CYP2C9HSD17B10KDM4EHPGD
SCHEMBL578043 0.72 ALDH1A1 (0.41) ALDH1A1MAPTGAAHSD17B10KDM4E
SCHEMBL7064467 0.71 MAPT (0.53) ALDH1A1MAPTLMNACYP2C9GAA
SCHEMBL31124656 0.71 MAPT (0.53) ALDH1A1MAPTLMNACYP2C9GAA

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 9 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
EP-2632464-B1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL MERCK SHARP & DOHME (US) 2015-04-29 EP disclosed
EP-2632464-A1 INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL Merck Sharp & Dohme Corp. (US) 2013-09-04 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
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 1549/4885MAPT 4110/4885LMNA 1030/4885

“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.