SCHEMBL16744609

SCHEMBL16744609

CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1CN(C)C(=O)OC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 1/20 0.41
ITGA4 P13612 1/20 0.40
ITGB7 P26010 1/20 0.40
AURKA O14965 1/20 0.40
RPS6KB1 P23443 1/20 0.40
ALDH1A1 P00352 4/20 0.39
PDE2A O00408 1/20 0.39
PDE5A O76074 1/20 0.39
CYP3A4 P08684 1/20 0.39
ALOX15 P16050 1/20 0.39
NFKB1 P19838 1/20 0.39
APEX1 P27695 1/20 0.39
PDE4A P27815 1/20 0.39
BLM P54132 1/20 0.39
PDE1B Q01064 1/20 0.39
PMP22 Q01453 1/20 0.39
PDE4B Q07343 1/20 0.39
PDE4D Q08499 1/20 0.39
PDE7A Q13946 1/20 0.39
PDE1C Q14123 1/20 0.39

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
SCHEMBL16744687 0.88 ALOX5 (0.43) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL13331073 0.86 ITGA4 (0.41) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL16306995 0.85 ITGA4 (0.41) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL31468989 0.85 ITGA4 (0.41) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL3309773 0.85 ITGA4 (0.41) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL8164140 0.85 KMT2A (0.44) ALOX5ITGA4ITGB7ALDH1A1POLB
SCHEMBL8164897 0.85 ALDH1A1 (0.44) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL8163578 0.85 ITGA4 (0.41) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL16307068 0.85 ITGA4 (0.40) ALOX5ITGA4ITGB7AURKARPS6KB1
SCHEMBL6682249 0.84 ALDH1A1 (0.48) ALDH1A1MMP1MMP2MMP9MMP8

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-9174974-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-11-03 US disclosed
US-9174974-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-11-03 US disclosed
US-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-05-28 US disclosed
US-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-05-28 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 (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-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS F7, F12, F5 ALOX5 1124/4885ITGA4 222/4885ITGB7 109/4885

“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.