SCHEMBL4596243

SCHEMBL4596243

COC(=O)CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GSTP1 P09211 2/20 0.53
GSTM2 P28161 2/20 0.53
ALDH1A1 P00352 8/20 0.42
MAPT P10636 2/20 0.42
THRB P10828 1/20 0.42
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
POLB P06746 2/20 0.41
CYP1A2 P05177 2/20 0.41
CYP3A4 P08684 2/20 0.41
CYP2C19 P33261 2/20 0.41
HPGD P15428 2/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MYC P01106 1/20 0.41
MAX P61244 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.40
STAT3 P40763 1/20 0.40
HTT P42858 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
SCHEMBL4596396 0.83 HDAC2 (0.44) GSTP1GSTM2ALDH1A1
SCHEMBL22226687 0.78 GSTP1 (0.58) GSTP1GSTM2ALDH1A1MAPTMEN1
SCHEMBL30435283 0.72 LMNA (0.45) ALDH1A1MAPTTHRBMEN1KMT2A
SCHEMBL3903976 0.72 KIF11 (0.51) ALDH1A1MAPTMEN1KMT2ACYP1A2
SCHEMBL4596411 0.71 CYP11B1 (0.51) ALDH1A1MAPTMEN1KMT2APOLB
SCHEMBL31492419 0.71 PDGFRB (0.52) ALDH1A1MAPTMEN1KMT2ACYP1A2
SCHEMBL4594932 0.71 MAPT (0.50) ALDH1A1MAPTTHRBMEN1KMT2A
SCHEMBL5300903 0.71 HPGD (0.58) GSTP1GSTM2ALDH1A1MAPTKMT2A
SCHEMBL4892197 0.70 MEN1 (0.47) ALDH1A1MAPTTHRBMEN1KMT2A
SCHEMBL4596717 0.70 CYP11B1 (0.45) GSTP1GSTM2ALDH1A1MAPTMEN1

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 GSTP1 1900/4885GSTM2 3729/4885ALDH1A1 2274/4885

“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.