SCHEMBL21831540

SCHEMBL21831540

O=[N+]([O-])/C=C/c1c(Br)ccc2ccccc12

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RXRA P19793 1/20 0.57
MAPT P10636 5/20 0.56
NPSR1 Q6W5P4 5/20 0.56
LMNA P02545 3/20 0.56
HPGD P15428 3/20 0.56
HTT P42858 2/20 0.56
SMN1; SMN2 Q16637 2/20 0.56
NPC1 O15118 1/20 0.56
RAB9A P51151 1/20 0.56
ALDH1A1 P00352 4/20 0.49
HSP90AA1 P07900 3/20 0.49
MAPK1 P28482 2/20 0.49
MITF O75030 1/20 0.49
PKM P14618 1/20 0.49
TLR9 Q9NR96 1/20 0.49
FBP1 P09467 4/20 0.44
CYP1A2 P05177 2/20 0.42
CYP2D6 P10635 2/20 0.42
CYP2C19 P33261 2/20 0.42
IDO1 P14902 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
SCHEMBL21831542 1.00 RXRA (0.57) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL28510879 0.81 ERN1 (0.57) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL28510880 0.81 ERN1 (0.57) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL4428406 0.80 RXRA (0.59) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL20338596 0.80 RXRA (0.59) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL20564159 0.77 RXRA (0.66) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL20564161 0.77 RXRA (0.66) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL8709084 0.77 MAPT (0.66) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL31618094 0.77 MAPT (0.66) RXRAMAPTNPSR1LMNAHPGD
SCHEMBL8709081 0.77 MAPT (0.66) RXRAMAPTNPSR1LMNAHPGD

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
US-11446298-B2 Pyrimidine derivatives IDORSIA PHARMACEUTICALS LTD (CH) 2022-09-20 US disclosed
EP-3625223-B1 PYRIMIDINE DERIVATIVES IDORSIA PHARMACEUTICALS LTD (CH) 2021-08-11 EP disclosed
US-20200108068-A1 PYRIMIDINE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2020-04-09 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 (2 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-11446298-B2 Pyrimidine derivatives PTGER1, PTGER4, PTGER2 RXRA 457/4885MAPT 4469/4885NPSR1 559/4885
US-20200108068-A1 PYRIMIDINE DERIVATIVES PTGER1, PTGER4, PTGER2 RXRA 457/4885MAPT 4469/4885NPSR1 559/4885

“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.