SCHEMBL4293853

SCHEMBL4293853

COC(=O)COc1c(OC)cc(Br)cc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.48
CYP1A2 P05177 1/20 0.48
CYP2C19 P33261 1/20 0.48
MAPT P10636 4/20 0.42
KMT2A Q03164 4/20 0.42
MEN1 O00255 3/20 0.42
GAA P10253 2/20 0.42
MAPK1 P28482 2/20 0.42
ABCB1 P08183 1/20 0.41
ABCC1 P33527 1/20 0.41
PTGS2 P35354 1/20 0.40
POLB P06746 2/20 0.39
HTT P42858 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
PKM P14618 1/20 0.39
ALOX15 P16050 1/20 0.39
TSHR P16473 1/20 0.39
HSD17B10 Q99714 1/20 0.39
LMNA P02545 1/20 0.38

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
SCHEMBL8240786 0.85 MEN1 (0.43) ALDH1A1CYP1A2CYP2C19MAPTKMT2A
SCHEMBL4288076 0.84 SRD5A2 (0.43) ALDH1A1CYP1A2CYP2C19MAPTKMT2A
SCHEMBL4289412 0.84 LMNA (0.44) ALDH1A1MAPTKMT2AMEN1GAA
SCHEMBL4288448 0.83 PDGFRB (0.47) ALDH1A1CYP1A2MAPTKMT2AMEN1
SCHEMBL532027 0.82 ALDH1A1 (0.49) ALDH1A1CYP1A2CYP2C19MAPTMAPK1
SCHEMBL2088203 0.81 TUBB4A (0.49) ALDH1A1MAPTKMT2AMEN1GAA
SCHEMBL4180130 0.78 MAPT (0.51) ALDH1A1MAPTKMT2AMEN1GAA
Acetic Acid Methyl Ester SCHEMBL27561416 0.76 LMNA (0.46) ALDH1A1CYP1A2CYP2C19MAPTKMT2A
SCHEMBL11075503 0.75 HTR1A (0.53) ALDH1A1MAPTKMT2AMEN1GAA
SCHEMBL31339552 0.75 PTGS2 (0.40) ALDH1A1CYP1A2CYP2C19MAPTGAA

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
US-20090253687-A1 Fused Heterocyclic Compounds and Their Use as Mineralocorticoid Receptor Ligands TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-10-08 US disclosed
EP-1971596-A2 FUSED HETEROCYCLIC COMPOUNDS AND THEIR USE AS MINERALOCORTICOID RECEPTOR LIGANDS Takeda Pharmaceutical Company Limited (JP) 2008-09-24 EP disclosed
WO-2007077961-A2 FUSED HETEROCYCLIC COMPOUNDS AND THEIR USE AS MINERALOCORTICOID RECEPTOR LIGANDS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2007-07-12 WO disclosed
US-6407096-B1 1,4-BENZOTHIAZINE AND 1,4-BENZOXAZINE DERIVATIVES; HYPOTENSIVE, ANTIISCHEMIC, ANTIALLERGEN, ANTIASTHMATIC AND ANTICOAGULANT AGENTS; CARDIOVASCULAR DISORDERS TORAY INDUSTRIES, INC. (JP) 2002-06-18 US disclosed
EP-1028113-A1 FUSED BENZENE HETEROCYCLE DERIVATIVES AND UTILIZATION THEREOF TORAY INDUSTRIES, INC. (JP) 2000-08-16 EP 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-20090253687-A1 Fused Heterocyclic Compounds and Their Use as Mineralocorticoid Receptor Ligands NR3C2, NR3C1, MC2R ALDH1A1 2708/4885CYP1A2 438/4885CYP2C19 211/4885

“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.