SCHEMBL21783598

SCHEMBL21783598

O=S(=O)(c1ccc(OC(F)F)nc1)N1CC2=C(CNC2)C1

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.37
LMNA P02545 2/20 0.37
POLB P06746 2/20 0.37
TSHR P16473 1/20 0.37
HTT P42858 1/20 0.37
PTGDR Q13258 2/20 0.36
USP2 O75604 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
KDM4E B2RXH2 3/20 0.35
GAA P10253 2/20 0.35
CHRNA7 P36544 1/20 0.34
MLNR O43193 1/20 0.34
CYP2D6 P10635 1/20 0.34
DAO P14920 1/20 0.33
PTGDR2 Q9Y5Y4 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
SCHEMBL21004687 0.80 LMNA (0.46) ALDH1A1LMNAHTT
Hydrochloric Acid SCHEMBL20511341 0.79 LMNA (0.46) ALDH1A1LMNAHTT
SCHEMBL21005028 0.78 PSEN1 (0.46) POLBKDM4E
Hydrochloric Acid SCHEMBL30437494 0.76 PSEN1 (0.46) POLBKDM4E
SCHEMBL25771124 0.76 LMNA (0.46) ALDH1A1LMNAHTTPTGDR2
Hydrochloric Acid SCHEMBL20511356 0.76 PSEN1 (0.46) POLBKDM4E
SCHEMBL23887020 0.75 TRPA1 (0.34) ALDH1A1LMNAPOLBTSHRHTT
SCHEMBL30370975 0.75 TRPA1 (0.34) ALDH1A1LMNAPOLBTSHRHTT
SCHEMBL20003539 0.70 ALDH1A1 (0.46) ALDH1A1PTGDRKDM4EGAACHRNA7
SCHEMBL21834072 0.70 PKM (0.53) ALDH1A1LMNAPOLBTSHRHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200069643-A1 PYRROLOPYRROLE COMPOSITIONS AS PYRUVATE KINASE (PKR) ACTIVATORS NOVO NORDISK HEALTH CARE AG, (CH) 2020-03-05 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-20200069643-A1 PYRROLOPYRROLE COMPOSITIONS AS PYRUVATE KINASE (PKR) ACTIVATORS PDK1, PKM, PKLR ALDH1A1 2884/4885LMNA 1753/4885POLB 1822/4885

“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.