SCHEMBL456041

SCHEMBL456041

CC(C)(C)OC(=O)c1cnc(NN)c(Cl)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STAT3 P40763 1/20 0.41
SLC7A5 Q01650 1/20 0.36
STK17B O94768 1/20 0.36
STK17A Q9UEE5 1/20 0.36
ALDH1A1 P00352 4/20 0.36
GAA P10253 2/20 0.36
CA12 O43570 2/20 0.36
CA1 P00915 2/20 0.36
CA2 P00918 2/20 0.36
CA9 Q16790 2/20 0.36
POLB P06746 2/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
MAPT P10636 1/20 0.36
MAPK1 P28482 1/20 0.36
KDM4E B2RXH2 2/20 0.36
CA14 Q9ULX7 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
NTRK1 P04629 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
Hydrochloric Acid SCHEMBL453821 0.99 STAT3 (0.40) STAT3SLC7A5STK17BSTK17AALDH1A1
SCHEMBL454098 0.81 ALDH1A1 (0.48) ALDH1A1GAAPOLBL3MBTL1MAPT
SCHEMBL5374468 0.80 STAT3 (0.38) STAT3ALDH1A1GAACA12CA1
SCHEMBL1424795 0.80 TDP1 (0.41) STAT3ALDH1A1CA12CA1CA2
SCHEMBL21094068 0.79 TDP1 (0.39) STAT3ALDH1A1CA12CA1CA2
SCHEMBL456000 0.79 MEN1 (0.44) SLC7A5ALDH1A1GAAPOLBNPC1
SCHEMBL19759804 0.78 ALDH1A1 (0.39) STAT3SLC7A5ALDH1A1CA12CA1
SCHEMBL476528 0.76 ALDH1A1 (0.47) ALDH1A1GAAPOLBNPC1RAB9A
SCHEMBL31132753 0.76 ALDH1A1 (0.47) ALDH1A1GAAPOLBNPC1RAB9A
SCHEMBL1424865 0.75 STAT3 (0.35) STAT3ALDH1A1CA12CA1CA2

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
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
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

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 STAT3 2474/4885SLC7A5 4488/4885STK17B 3828/4885

“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.