SCHEMBL8152018

SCHEMBL8152018

CN(Cc1cc([N+](=O)[O-])ccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 1/20 0.37
ITGB7 P26010 1/20 0.37
NR1D1 P20393 1/20 0.36
USP30 Q70CQ3 1/20 0.36
CYP1A2 P05177 1/20 0.36
ALOX5 P09917 1/20 0.35
AURKA O14965 1/20 0.35
RPS6KB1 P23443 1/20 0.35
MAPT P10636 4/20 0.34
TDP1 Q9NUW8 2/20 0.34
LMNA P02545 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
MAPK1 P28482 1/20 0.34
KMT2A Q03164 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
GAA P10253 1/20 0.34
ALDH1A1 P00352 2/20 0.34
HTR2C P28335 1/20 0.34
SLC6A4 P31645 1/20 0.34
BACE1 P56817 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
SCHEMBL23093406 0.84 RIPK1 (0.42) USP30HTR2CSLC6A4BACE1BACE2
SCHEMBL23526428 0.83 USP30 (0.40) USP30HTR2CSLC6A4BACE1BACE2
SCHEMBL8164140 0.81 KMT2A (0.44) ITGA4ITGB7ALOX5MAPTTDP1
SCHEMBL8163578 0.81 ITGA4 (0.41) ITGA4ITGB7NR1D1CYP1A2ALOX5
SCHEMBL8164897 0.81 ALDH1A1 (0.44) ITGA4ITGB7NR1D1CYP1A2ALOX5
SCHEMBL16306995 0.81 ITGA4 (0.41) ITGA4ITGB7NR1D1CYP1A2ALOX5
SCHEMBL31468989 0.81 ITGA4 (0.41) ITGA4ITGB7NR1D1CYP1A2ALOX5
SCHEMBL3309773 0.81 ITGA4 (0.41) ITGA4ITGB7NR1D1CYP1A2ALOX5
SCHEMBL6682249 0.80 ALDH1A1 (0.48) MAPTTDP1LMNAKMT2AGAA
SCHEMBL8168021 0.80 ITGA4 (0.41) ITGA4ITGB7NR1D1CYP1A2ALOX5

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-8420830-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-16 US disclosed
US-8420830-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-16 US disclosed
US-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2010-05-06 US disclosed
WO-2008079836-A2 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-07-03 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-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F5 ITGA4 355/4885ITGB7 161/4885NR1D1 225/4885

“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.