SCHEMBL22800451

SCHEMBL22800451

O=C[C@@H]1C/C=C\CCCOCc2ccccc2C(=O)N1

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.36
TDP2 O95551 1/20 0.33
CASP3 P42574 1/20 0.33
CASP7 P55210 1/20 0.33
CASP9 P55211 1/20 0.33
CASP6 P55212 1/20 0.33
CASP8 Q14790 1/20 0.33
MAP3K14 Q99558 1/20 0.33
MAOA P21397 2/20 0.32
MAOB P27338 1/20 0.32
PARP1 P09874 3/20 0.32
CA12 O43570 1/20 0.31
CA9 Q16790 1/20 0.31
PDPK1 O15530 1/20 0.30
PARP10 Q53GL7 1/20 0.30
PARP11 Q9NR21 1/20 0.30

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
SCHEMBL22799737 1.00 TSHR (0.36) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22799592 0.90 TSHR (0.31) TSHR
SCHEMBL22799716 0.89 TSHR (0.35) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22799671 0.87 TSHR (0.37) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22799713 0.87 TSHR (0.37) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22799733 0.81 TSHR (0.38) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22799735 0.81 TSHR (0.38) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22800228 0.81 CYP2A6 (0.40) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22799849 0.81 TSHR (0.38) TSHRTDP2CASP3CASP7CASP9
SCHEMBL22799585 0.81 CYP2A6 (0.40) TSHRTDP2CASP3CASP7CASP9

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-20200392157-A1 CALPAIN MODULATORS AND THERAPEUTIC USES THEREOF Knobbe, Martens, Olson & Bear, LLP 2020-12-17 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-20200392157-A1 CALPAIN MODULATORS AND THERAPEUTIC USES THEREOF CAPNS1, CAPN2, CAPN1 TSHR 4556/4885TDP2 1199/4885CASP3 557/4885

“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.