SCHEMBL13546239

SCHEMBL13546239

CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.63

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.63
ALDH1A1 P00352 5/20 0.63
KMT2A Q03164 4/20 0.59
MEN1 O00255 2/20 0.59
KDM4E B2RXH2 1/20 0.59
ALOX5 P09917 1/20 0.58
GSK3B P49841 1/20 0.54
POLB P06746 1/20 0.52
SMN1; SMN2 Q16637 2/20 0.51
NPC1 O15118 1/20 0.51
RAB9A P51151 1/20 0.51
HTT P42858 1/20 0.50
MAPK1 P28482 1/20 0.50

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
SCHEMBL16938818 0.84 MAPT (0.63) MAPTALDH1A1KMT2AMEN1KDM4E
SCHEMBL27519955 0.84 MAPT (0.63) MAPTALDH1A1KMT2AMEN1KDM4E
SCHEMBL10747787 0.84 MAPT (0.62) MAPTALDH1A1KMT2AMEN1KDM4E
SCHEMBL671514 0.81 GSK3B (0.67) ALDH1A1GSK3BMAPK1
SCHEMBL28964071 0.81 MAPT (0.62) MAPTALDH1A1KMT2AMEN1KDM4E
SCHEMBL13531982 0.80 GSK3B (0.61) MAPTALDH1A1KMT2AMEN1KDM4E
SCHEMBL2738370 0.80 BCL9 (0.66) MAPTALDH1A1KMT2APOLBSMN1; SMN2
SCHEMBL16399225 0.79 MAPT (0.72) MAPTALDH1A1KMT2AMEN1KDM4E
SCHEMBL11461528 0.78 HTT (0.57) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL9200565 0.78 ALDH1A1 (0.60) MAPTALDH1A1KMT2ANPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8410155-B2 Arylpropionamide, arylacrylamide, arylpropynamide, or arylmethylurea analogs as factor XIA inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-02 US disclosed
US-20100016316-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-01-21 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-20100016316-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS F12, TFPI, F11 MAPT 1192/4885ALDH1A1 2528/4885KMT2A 112/4885

“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.