SCHEMBL453504

SCHEMBL453504

COC(=O)c1cc(-c2ccc(F)cc2)c(O)c([N+](=O)[O-])c1

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 2/20 0.52
TTR P02766 3/20 0.50
MEN1 O00255 2/20 0.50
KMT2A Q03164 2/20 0.50
RXFP1 Q9HBX9 1/20 0.50
VCAM1 P19320 1/20 0.46
PTGS1 P23219 2/20 0.45
SLC6A4 P31645 1/20 0.45
SLC6A3 Q01959 1/20 0.45
KDM4E B2RXH2 2/20 0.43
MYC P01106 2/20 0.43
MAX P61244 2/20 0.43
LMNA P02545 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
MAPT P10636 1/20 0.43
PTGS2 P35354 1/20 0.42

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
SCHEMBL15436234 0.86 ESR1 (0.50) TTRMEN1KMT2AKDM4ELMNA
SCHEMBL454241 0.86 VCAM1 (0.45) ERN1TTRMEN1KMT2ARXFP1
SCHEMBL5924211 0.80 ESR1 (0.57) ERN1MEN1KMT2ARXFP1VCAM1
SCHEMBL753386 0.79 KDM4E (0.51) ERN1TTRMEN1KMT2ARXFP1
SCHEMBL31750379 0.79 KDM4E (0.51) ERN1TTRMEN1KMT2ARXFP1
SCHEMBL2949599 0.79 ERN1 (0.51) ERN1MEN1KMT2AVCAM1PTGS1
Hydrochloric Acid SCHEMBL9064842 0.79 ESR1 (0.56) ERN1MEN1KMT2ARXFP1VCAM1
SCHEMBL453476 0.79 KDM4E (0.51) ERN1MEN1KMT2APTGS1SLC6A4
SCHEMBL643856 0.76 KDM4E (0.65) ERN1TTRMEN1KMT2ARXFP1
SCHEMBL31440703 0.76 KDM4E (0.65) ERN1TTRMEN1KMT2ARXFP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9238647-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2016-01-19 US disclosed
EP-2410857-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2014-01-29 EP disclosed
US-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain MERCK SHARP & DOHME LLC 2012-03-15 US disclosed
EP-2410857-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN Merck Sharp & Dohme Corp. (US) 2012-02-01 EP disclosed
WO-2010111058-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME CORP. (US) 2010-09-30 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-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain P2RX3, P2RX1, P2RX2 ERN1 3233/4885TTR 4327/4885MEN1 4860/4885

“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.