SCHEMBL1580169

SCHEMBL1580169

COC(=O)NCC(=O)N1CCSc2ccc([N+](=O)[O-])cc21

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.39
KDM4E B2RXH2 1/20 0.39
ALOX15 P16050 1/20 0.39
CASP1 P29466 1/20 0.39
CASP7 P55210 1/20 0.39
HSD17B10 Q99714 1/20 0.39
SNCA P37840 1/20 0.38
PKM P14618 1/20 0.38
HTT P42858 1/20 0.38
MAPT P10636 2/20 0.38
POLB P06746 2/20 0.38
CTSL P07711 1/20 0.36
LMNA P02545 1/20 0.36
THRB P10828 1/20 0.36
GFER P55789 1/20 0.36
KMT2A Q03164 1/20 0.36
RAB9A P51151 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
SCHEMBL27983436 0.90 DRD2 (0.39) ALDH1A1MAPTLMNAKMT2ARAB9A
SCHEMBL499461 0.87 CTSL (0.39) ALDH1A1MAPTPOLBCTSLLMNA
SCHEMBL499479 0.85 ALDH1A1 (0.39) ALDH1A1MAPTPOLBCTSLKMT2A
SCHEMBL499582 0.82 L3MBTL1 (0.44) ALDH1A1KDM4EALOX15CASP1CASP7
SCHEMBL27983132 0.82 SMN1; SMN2 (0.39) ALDH1A1MAPTLMNARAB9A
SCHEMBL4568001 0.81 MAPT (0.51) ALDH1A1MAPTPOLB
SCHEMBL499384 0.81 DRD2 (0.42) ALDH1A1MAPTPOLBLMNA
SCHEMBL4567991 0.79 MAPT (0.44) ALDH1A1MAPTPOLBLMNAKMT2A
SCHEMBL2123168 0.79 NOTUM (0.57) ALDH1A1KDM4ESNCAMAPTPOLB
SCHEMBL499366 0.78 DRD2 (0.49) ALDH1A1ALOX15MAPTLMNAKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8618286-B2 Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2013-12-31 US disclosed
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2012-05-17 US disclosed
EP-2310386-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY Neuraxon Inc. (CA) 2011-04-20 EP disclosed
WO-2010000073-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-07 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-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 ALDH1A1 861/4885KDM4E 2340/4885ALOX15 66/4885

“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.