Sugi Predict

Sugi Predict / Compounds / SCHEMBL499607

SCHEMBL499607

SCHEMBL499607

CCN(CC(=O)N1CCSc2ccc([N+](=O)[O-])cc21)C(=O)OC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 6/20 0.38
▸ SMN1; SMN2 Q16637 3/20 0.38
▸ GAA P10253 2/20 0.36
▸ MAPT P10636 2/20 0.36
▸ LMNA P02545 2/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ CYP2C9 P11712 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ CYP2C19 P33261 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ RYR2 Q92736 2/20 0.36
▸ NR1D1 P20393 1/20 0.35
▸ GABRA1 P14867 1/20 0.34
▸ GABRG2 P18507 1/20 0.34
▸ GABRB3 P28472 1/20 0.34
▸ GABRA5 P31644 1/20 0.34
▸ GABRA3 P34903 1/20 0.34
▸ GABRA2 P47869 1/20 0.34
▸ GABRA6 Q16445 1/20 0.34

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
SCHEMBL499711 0.93 ALDH1A1 (0.38) ALDH1A1SMN1; SMN2GAAMAPTLMNA
SCHEMBL500108 0.91 ALDH1A1 (0.35) ALDH1A1SMN1; SMN2GAAMAPTLMNA
SCHEMBL499646 0.89 ALDH1A1 (0.37) ALDH1A1SMN1; SMN2GAAMAPTLMNA
SCHEMBL499398 0.86 CYP1A2 (0.39) ALDH1A1SMN1; SMN2GAAMAPTCYP1A2
SCHEMBL499399 0.86 CYP1A2 (0.39) ALDH1A1SMN1; SMN2GAAMAPTCYP1A2
SCHEMBL499604 0.84 ALDH1A1 (0.35) ALDH1A1SMN1; SMN2GAAMAPTLMNA
SCHEMBL500137 0.83 ALDH1A1 (0.38) ALDH1A1SMN1; SMN2GAAMAPTLMNA
SCHEMBL27983436 0.80 DRD2 (0.39) ALDH1A1SMN1; SMN2MAPTLMNAKMT2A
SCHEMBL499581 0.80 ALDH1A1 (0.38) ALDH1A1SMN1; SMN2GAAMAPTLMNA
SCHEMBL500410 0.79 GAA (0.41) ALDH1A1SMN1; SMN2GAAMAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-06-12 — — US disclosed
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
US-8106043-B2 Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2012-01-31 — — US disclosed
US-20100009975-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-14 — — 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 (3 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-20100009975-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 ALDH1A1 861/4885SMN1; SMN2 1086/4885GAA 1038/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 ALDH1A1 861/4885SMN1; SMN2 1086/4885GAA 1038/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 ALDH1A1 861/4885SMN1; SMN2 1086/4885GAA 1038/4885

“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.