SCHEMBL13728587

SCHEMBL13728587

COc1ccc([N+](=O)[O-])c(NC(C)C(C)C(=O)O)n1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.50
TXNRD1 Q16881 16/20 0.49
HTT P42858 2/20 0.47
S1PR4 O95977 2/20 0.43
S1PR1 P21453 2/20 0.43
MAPK1 P28482 2/20 0.43
NPSR1 Q6W5P4 2/20 0.43
RAB9A P51151 1/20 0.43
GFER P55789 1/20 0.43
PAX8 Q06710 1/20 0.43
JAK2 O60674 1/20 0.40
HSP90AA1 P07900 1/20 0.40
GSR P00390 2/20 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
SCHEMBL27218067 0.83 TXNRD1 (0.57) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL7681703 0.79 MAPT (0.52) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL335995 0.78 TXNRD1 (0.49) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL11358233 0.76 TXNRD1 (0.50) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL4308799 0.75 MAPT (0.65) MAPTTXNRD1S1PR4S1PR1MAPK1
SCHEMBL2306805 0.75 TXNRD1 (0.54) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL13728584 0.74 TXNRD1 (0.48) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL28489676 0.74 TXNRD1 (0.53) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL4305170 0.73 TXNRD1 (0.56) MAPTTXNRD1HTTS1PR4S1PR1
SCHEMBL10815147 0.72 GSK3B (0.55) MAPTTXNRD1S1PR4S1PR1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2705039-B1 BROMODOMAIN INHIBITORS AND USES THEREOF CONSTELLATION PHARMACEUTICALS INC (US) 2017-07-26 EP disclosed
US-9422292-B2 Bromodomain inhibitors and uses thereof CONSTELLATION PHARMACEUTICALS, INC. (US) 2016-08-23 US disclosed
US-20140135316-A1 BROMODOMAIN INHIBITORS AND USES THEREOF CONSTELLATION PHARMACEUTICALS, INC. (US) 2014-05-15 US disclosed
EP-2705039-A2 BROMODOMAIN INHIBITORS AND USES THEREOF Constellation Pharmaceuticals, Inc. (US) 2014-03-12 EP disclosed
WO-2012151512-A2 BROMODOMAIN INHIBITORS AND USES THEREOF CONSTELLATION PHARMACEUTICALS, INC. (US) 2012-11-08 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-20140135316-A1 BROMODOMAIN INHIBITORS AND USES THEREOF BRD4, BRPF3, BRDT MAPT 356/4885TXNRD1 1156/4885HTT 463/4885

“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.