SCHEMBL4343553

SCHEMBL4343553

CC(C)(CCCC#N)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(C(=O)O)C1COCOC1)S(=O)(=O)c1ccc2c(c1)OCO2

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BMP1 P13497 3/20 0.37
ABCB1 P08183 1/20 0.37
TAS2R14 Q9NYV8 1/20 0.35
ALDH1A1 P00352 1/20 0.34
KEAP1 Q14145 1/20 0.33
LMNA P02545 1/20 0.33
ADAMTS4 O75173 1/20 0.33
MMP2 P08253 1/20 0.33
MMP13 P45452 1/20 0.33
MMP14 P50281 1/20 0.33
ADAMTS5 Q9UNA0 1/20 0.33
MAOB P27338 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
SCHEMBL4347242 0.86 SPPL2A (0.41) BMP1ABCB1TAS2R14ALDH1A1KEAP1
SCHEMBL13617831 0.85 ABCB1 (0.47) ABCB1LMNA
SCHEMBL4351110 0.85 ABCB1 (0.45) BMP1ABCB1
SCHEMBL4351114 0.85 ABCB1 (0.45) BMP1ABCB1
SCHEMBL13617816 0.82 ABCB1 (0.45) BMP1ABCB1
SCHEMBL13617807 0.82 MLNR (0.53) ABCB1LMNA
SCHEMBL4347250 0.81 MAOB (0.36) BMP1ABCB1TAS2R14ALDH1A1MAOB
SCHEMBL6051215 0.80 BMP1 (0.36) BMP1ABCB1MMP2MMP13MAOB
SCHEMBL13617809 0.78 ABCB1 (0.63) ABCB1LMNA
SCHEMBL4343556 0.78 BMP1 (0.41) BMP1ABCB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 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-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 BMP1 4692/4885ABCB1 628/4885TAS2R14 2211/4885

“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.