SCHEMBL3074485

SCHEMBL3074485

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

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 2/20 0.54
RORC P51449 6/20 0.36
MLYCD O95822 2/20 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
LMNA P02545 1/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
DDR1 Q08345 1/20 0.32
GABRA1 P14867 1/20 0.32
GABRG2 P18507 1/20 0.32
GABRB3 P28472 1/20 0.32
GABRA3 P34903 1/20 0.32
GABRA2 P47869 1/20 0.32
NR1H3 Q13133 3/20 0.32
NR1H2 P55055 2/20 0.32
SLC7A5 Q01650 1/20 0.32

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
SCHEMBL29903445 0.86 NOTUM (0.58) NOTUMCA12CA1CA2CA9
SCHEMBL23412089 0.86 NOTUM (0.58) NOTUMCA12CA1CA2CA9
SCHEMBL3010098 0.86 NOTUM (0.71) NOTUMCA12CA1CA2CA9
SCHEMBL29903435 0.84 NOTUM (0.51) NOTUMCA12CA1CA2CA9
SCHEMBL23411876 0.84 NOTUM (0.51) NOTUMCA12CA1CA2CA9
SCHEMBL3070779 0.81 NOTUM (0.47) NOTUMCA12CA1CA2CA9
SCHEMBL7595533 0.81 NOTUM (0.47) NOTUMCA12CA1CA2CA9
SCHEMBL3661937 0.78 NOTUM (0.46) NOTUMRORCMLYCDSMN1; SMN2NR1H3
SCHEMBL3058713 0.77 NOTUM (0.46) NOTUMMLYCDCA12CA1CA2
SCHEMBL3064229 0.77 CA2 (0.43) RORCMLYCDCA12CA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

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 4636/4885RORC 2239/4885MLYCD 4867/4885

“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.