SCHEMBL3900786

SCHEMBL3900786

O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1F

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.55
ATM Q13315 1/20 0.55
TTR P02766 1/20 0.48
KIF11 P52732 9/20 0.48
ALDH1A1 P00352 2/20 0.47
CYP3A4 P08684 1/20 0.47
HPGD P15428 1/20 0.47
ALOX15 P16050 1/20 0.47
TSHR P16473 1/20 0.47
HIF1A Q16665 1/20 0.47
TXNRD1 Q16881 1/20 0.47
TXNRD3 Q86VQ6 1/20 0.47
TXNRD2 Q9NNW7 1/20 0.47
PTGES O14684 1/20 0.43
MEN1 O00255 1/20 0.42
POLB P06746 1/20 0.42
MAPT P10636 1/20 0.42
KMT2A Q03164 1/20 0.42
MAPK1 P28482 1/20 0.41
FBP1 P09467 1/20 0.41

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
SCHEMBL113070 0.87 TDP1 (0.60) TDP1ATMTTRALDH1A1CYP3A4
SCHEMBL29580528 0.87 TDP1 (0.60) TDP1ATMTTRALDH1A1CYP3A4
SCHEMBL117366 0.87 PTGES (0.51) TDP1ATMTTRKIF11ALDH1A1
SCHEMBL17749477 0.84 TDP1 (0.71) TDP1ATMTTRALDH1A1CYP3A4
SCHEMBL4594989 0.83 TTR (0.52) TDP1TTRKIF11ALDH1A1CYP3A4
SCHEMBL3909236 0.83 ALDH1A1 (0.53) TDP1ATMTTRKIF11ALDH1A1
SCHEMBL31375722 0.82 TDP1 (0.58) TDP1ATMALDH1A1HIF1APTGES
SCHEMBL1298624 0.82 TDP1 (0.58) TDP1ATMALDH1A1HIF1APTGES
SCHEMBL11591390 0.82 TDP1 (0.51) TDP1ATMTTRALDH1A1CYP3A4
SCHEMBL13581006 0.81 TDP1 (0.49) TDP1ATMKIF11ALDH1A1TXNRD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1706111-A4 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORP (US) 2009-03-04 EP disclosed
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
US-20070142460-A1 Compounds, compositions and methods CYTOKINETICS, INCORPORATED 2007-06-21 US disclosed
WO-2006113432-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2006-10-26 WO disclosed
EP-1706111-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2006-10-04 EP disclosed
WO-2005062847-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2005-07-14 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 (2 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 879/4885ATM 1676/4885TTR 3816/4885
US-20070142460-A1 Compounds, compositions and methods ALPP, PCNA, MKI67 TDP1 918/4885ATM 1648/4885TTR 3392/4885

“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.