SCHEMBL4596487

SCHEMBL4596487

O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1CBr

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.41
ALDH1A1 P00352 3/20 0.41
CYP3A4 P08684 2/20 0.41
TSHR P16473 2/20 0.41
HPGD P15428 1/20 0.41
ALOX15 P16050 1/20 0.41
HIF1A Q16665 1/20 0.41
TXNRD1 Q16881 1/20 0.41
TXNRD3 Q86VQ6 1/20 0.41
TXNRD2 Q9NNW7 1/20 0.41
TTR P02766 1/20 0.40
ATM Q13315 1/20 0.40
CYP19A1 P11511 2/20 0.40
MAPK1 P28482 3/20 0.40
KIF11 P52732 2/20 0.39
MAOA P21397 1/20 0.38
MEN1 O00255 1/20 0.38
PKM P14618 1/20 0.38
KMT2A Q03164 1/20 0.38
PTGES O14684 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
SCHEMBL4897531 0.93 TTR (0.39) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL9550109 0.88 ALDH1A1 (0.46) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL4596164 0.85 ALDH1A1 (0.42) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL4596863 0.85 TTR (0.43) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL4596621 0.80 ALDH1A1 (0.44) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL3900786 0.80 TDP1 (0.55) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL2923553 0.78 ALDH1A1 (0.50) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL31672179 0.78 ALDH1A1 (0.50) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL4594989 0.77 TTR (0.52) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL4596441 0.77 L3MBTL1 (0.42) TDP1ALDH1A1CYP3A4HPGDTTR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080176830-A1 Compounds, Compositions, and Methods ADAMS NICHOLAS D 2008-07-24 US disclosed
EP-1874753-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2008-01-09 EP disclosed
WO-2006113432-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2006-10-26 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-20080176830-A1 Compounds, Compositions, and Methods ALPP, PCNA, MKI67 TDP1 879/4885ALDH1A1 2274/4885CYP3A4 4722/4885

“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.