SCHEMBL3058713

SCHEMBL3058713

CC(C)(C)OC(=O)c1cc(Br)cc(C(=O)C(F)(F)F)c1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 2/20 0.46
ACHE P22303 2/20 0.38
CES1 P23141 1/20 0.35
MLYCD O95822 5/20 0.35
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA9 Q16790 1/20 0.35
CA14 Q9ULX7 1/20 0.35
GABRA1 P14867 1/20 0.34
GABRG2 P18507 1/20 0.34
GABRB3 P28472 1/20 0.34
GABRA3 P34903 1/20 0.34
GABRA2 P47869 1/20 0.34
SLC7A5 Q01650 1/20 0.33
HDAC4 P56524 2/20 0.33
HDAC6 Q9UBN7 2/20 0.33
HDAC3 O15379 1/20 0.33
HDAC1 Q13547 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
SCHEMBL7595533 0.88 NOTUM (0.47) NOTUMCA12CA1CA2CA9
SCHEMBL3070779 0.84 NOTUM (0.47) NOTUMCA12CA1CA2CA9
SCHEMBL20522076 0.83 NOTUM (0.45) NOTUMCES1CA12CA1CA2
SCHEMBL1071393 0.81 NOTUM (0.58) NOTUMCA12CA1CA2CA9
SCHEMBL5093115 0.81 NOTUM (0.42) NOTUMCA12CA1CA2CA9
SCHEMBL23412089 0.81 NOTUM (0.58) NOTUMACHECA12CA1CA2
SCHEMBL22926373 0.81 NOTUM (0.43) NOTUMCA12CA1CA2CA9
SCHEMBL29903445 0.81 NOTUM (0.58) NOTUMACHECA12CA1CA2
SCHEMBL3010098 0.81 NOTUM (0.71) NOTUMCA12CA1CA2CA9
SCHEMBL5094521 0.80 NOTUM (0.41) NOTUMCA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117720468-A Active probe for screening target proteins interfering colorectal cancer stem cells 南开大学 2024-03-19 CN claimed
CN-117720468-A Active probe for screening target proteins interfering colorectal cancer stem cells 南开大学 2024-03-19 CN disclosed
EP-2215049-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2019-06-12 EP disclosed
US-8247401-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2012-08-21 US disclosed
US-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2010-10-21 US disclosed
EP-2215049-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN Merck Sharp & Dohme Corp. (US) 2010-08-11 EP disclosed
WO-2009058298-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK & CO., INC. (US) 2009-05-07 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-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 NOTUM 4636/4885ACHE 1040/4885CES1 3295/4885

“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.