SCHEMBL16306995

SCHEMBL16306995

CN(Cc1cc([N+](=O)[O-])ccc1S)C(=O)OC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 1/20 0.41
ITGB7 P26010 1/20 0.41
ALOX5 P09917 1/20 0.40
GAA P10253 1/20 0.39
AURKA O14965 1/20 0.39
RPS6KB1 P23443 1/20 0.39
NR1D1 P20393 1/20 0.38
CYP1A2 P05177 1/20 0.38
ALDH1A1 P00352 3/20 0.38
MAPT P10636 3/20 0.38
LMNA P02545 1/20 0.38
NPC1 O15118 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
PDE2A O00408 1/20 0.37
PDE5A O76074 1/20 0.37
CYP3A4 P08684 1/20 0.37
ALOX15 P16050 1/20 0.37
NFKB1 P19838 1/20 0.37

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
SCHEMBL8164897 0.88 ALDH1A1 (0.44) ITGA4ITGB7ALOX5GAAAURKA
SCHEMBL3309773 0.88 ITGA4 (0.41) ITGA4ITGB7ALOX5GAAAURKA
SCHEMBL8163578 0.88 ITGA4 (0.41) ITGA4ITGB7ALOX5GAAAURKA
SCHEMBL8164140 0.88 KMT2A (0.44) ITGA4ITGB7ALOX5ALDH1A1MAPT
SCHEMBL31468989 0.88 ITGA4 (0.41) ITGA4ITGB7ALOX5GAAAURKA
SCHEMBL6682249 0.86 ALDH1A1 (0.48) GAAALDH1A1MAPTLMNAMMP1
SCHEMBL8168021 0.86 ITGA4 (0.41) ITGA4ITGB7ALOX5GAAAURKA
SCHEMBL8168061 0.85 ALOX5 (0.41) ITGA4ITGB7ALOX5GAAAURKA
SCHEMBL16737925 0.85 CACNA1C (0.40) ITGA4ITGB7ALOX5GAAAURKA
SCHEMBL16744609 0.85 ALOX5 (0.41) ITGA4ITGB7ALOX5GAAAURKA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9657006-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-05-23 US disclosed
US-9657006-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-05-23 US disclosed
US-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-04-28 US disclosed
US-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-04-28 US disclosed
WO-2014201073-A9 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2015-10-08 WO disclosed
WO-2014201073-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-12-18 WO 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-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS F7, F12, F5 ITGA4 206/4885ITGB7 115/4885ALOX5 1151/4885

“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.