SCHEMBL23055508

SCHEMBL23055508

O=C1/C(=C2/COCCN2)c2cc([N+](=O)[O-])ccc2N1C1COCCOC1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 2/20 0.36
CASP3 P42574 2/20 0.36
CASP4 P49662 2/20 0.36
CASP7 P55210 2/20 0.36
CASP9 P55211 2/20 0.36
CASP6 P55212 2/20 0.36
ALDH1A1 P00352 6/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
MAPT P10636 1/20 0.35
NR1H2 P55055 1/20 0.34
NR1H3 Q13133 1/20 0.34
DDB1 Q16531 1/20 0.34
CRBN Q96SW2 1/20 0.34
ACHE P22303 1/20 0.32
CASP8 Q14790 1/20 0.32
CYP3A4 P08684 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
GAA P10253 2/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
HTT P42858 1/20 0.31

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
SCHEMBL23055517 0.97 CASP1 (0.36) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055526 0.94 DDB1 (0.35) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055852 0.90 ALDH1A1 (0.37) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055535 0.89 ALDH1A1 (0.36) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055874 0.87 DDB1 (0.35) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055374 0.84 ALDH1A1 (0.36) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055888 0.83 DDB1 (0.30) DDB1CRBN
SCHEMBL23055390 0.82 CASP1 (0.53) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055606 0.82 DDB1 (0.39) CASP1CASP3CASP4CASP7CASP9
SCHEMBL23055993 0.80 DDB1 (0.31) CASP1CASP7ALDH1A1NR1H2NR1H3

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-11795147-B2 Modulators of complex I BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2023-10-24 US disclosed
US-11795147-B2 Modulators of complex I BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2023-10-24 US disclosed
US-20210061761-A1 MODULATORS OF COMPLEX I BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2021-03-04 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-20210061761-A1 MODULATORS OF COMPLEX I NDUFAB1, NDUFV1, NDUFB7 CASP1 3668/4885CASP3 4590/4885CASP4 4470/4885
US-11795147-B2 Modulators of complex I NDUFAB1, NDUFV1, NDUFB7 CASP1 3668/4885CASP3 4590/4885CASP4 4470/4885

“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.