SCHEMBL646877

SCHEMBL646877

C=CCOC(=O)NC(CO)CCC(=O)O

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 16/20 0.40
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
BLM P54132 1/20 0.36
SLC6A3 Q01959 1/20 0.36
MEN1 O00255 1/20 0.36
CYP2D6 P10635 1/20 0.36
TSHR P16473 1/20 0.36
NFKB1 P19838 1/20 0.36
CYP2C19 P33261 1/20 0.36
KMT2A Q03164 1/20 0.36
ANPEP P15144 1/20 0.34
ENPEP Q07075 1/20 0.34

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
SCHEMBL17919265 0.85 CASP1 (0.40) CASP1MEN1KMT2A
SCHEMBL5197347 0.84 CASP1 (0.48) CASP1
SCHEMBL9699458 0.84 CASP1 (0.48) CASP1
SCHEMBL7277399 0.84 CASP1 (0.48) CASP1
SCHEMBL13139841 0.80 SMN1; SMN2 (0.42) CASP1CYP2D6TSHR
SCHEMBL1408967 0.80 SMN1; SMN2 (0.42) CASP1CYP2D6TSHR
SCHEMBL1409773 0.80 SMN1; SMN2 (0.42) CASP1CYP2D6TSHR
SCHEMBL10886099 0.79 FOLH1 (0.53) CASP1
SCHEMBL10882993 0.79 CASP1 (0.47) CASP1
SCHEMBL10986526 0.79 FOLH1 (0.53) CASP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2005-06-30 US disclosed
US-6008217-A AN ENZYME INHIBITOR AGAINST INTERLEUKIN-1B, FOR TREATING APOPTOSIS-MEDIATED DISEASES, INCLUDING INFLAMMATORY DISEASES, AUTOIMMUNE DISEASES, PROLIFERATIVE DISORDERS, INFECTIOUS DISEASES, AND DEGENERATIVE DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-28 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-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885SLC6A2 4810/4885SLC6A4 4873/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885SLC6A2 4849/4885SLC6A4 4869/4885

“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.