SCHEMBL462599

SCHEMBL462599

CCOC(=O)c1nocc1-c1cc(C(F)F)ccc1[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.39
SMN1; SMN2 Q16637 4/20 0.39
GSTP1 P09211 2/20 0.39
GSTM2 P28161 2/20 0.39
MITF O75030 2/20 0.39
LMNA P02545 2/20 0.38
POLB P06746 2/20 0.38
GALR2 O43603 1/20 0.38
HSP90AA1 P07900 1/20 0.38
HPGD P15428 1/20 0.38
XBP1 P17861 1/20 0.38
CCR6 P51684 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
SLC5A1 P13866 3/20 0.38
SLC5A2 P31639 3/20 0.38
PTGS1 P23219 1/20 0.38
PTGS2 P35354 1/20 0.38
KMT2A Q03164 2/20 0.36
MAPT P10636 4/20 0.36
NPC1 O15118 1/20 0.36

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
SCHEMBL406775 0.86 MAPT (0.43) ALDH1A1SMN1; SMN2GSTP1GSTM2MITF
SCHEMBL405091 0.84 KCNMA1 (0.46) ALDH1A1SMN1; SMN2GSTP1GSTM2MITF
SCHEMBL406805 0.84 ALDH1A1 (0.41) ALDH1A1SMN1; SMN2GSTP1GSTM2MITF
SCHEMBL12246127 0.83 PPARD (0.42) ALDH1A1SMN1; SMN2GSTP1GSTM2MITF
SCHEMBL17499989 0.81 PTGS1 (0.47) ALDH1A1SMN1; SMN2GSTP1GSTM2MITF
SCHEMBL406826 0.78 KCNMA1 (0.48) ALDH1A1SMN1; SMN2MITFLMNAPOLB
SCHEMBL406405 0.78 SMN1; SMN2 (0.41) ALDH1A1SMN1; SMN2GSTP1GSTM2MITF
SCHEMBL26922972 0.75 PTGS1 (0.46) ALDH1A1SMN1; SMN2GSTP1GSTM2MITF
SCHEMBL28420574 0.69 GABRA1 (0.40) LMNAHSP90AA1KMT2ANPC1RAB9A
SCHEMBL462862 0.69 MAPT (0.42) ALDH1A1SMN1; SMN2MITFLMNAPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US 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-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 ALDH1A1 1909/4885SMN1; SMN2 4774/4885GSTP1 4652/4885

“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.