SCHEMBL4917447

SCHEMBL4917447

CCOC(=O)c1ccc(NCCC(C)(C)[N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.75

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.75
ALDH1A1 P00352 4/20 0.75
RAB9A P51151 2/20 0.75
NPC1 O15118 1/20 0.75
PKM P14618 1/20 0.75
CRHBP P24387 1/20 0.75
CRHR2 Q13324 1/20 0.75
PTGER4 P35408 1/20 0.71
LMNA P02545 1/20 0.67
KMT2A Q03164 1/20 0.63
POLB P06746 2/20 0.60
KDM4E B2RXH2 2/20 0.60
HCAR3 P49019 5/20 0.54
TDP1 Q9NUW8 1/20 0.49
RECQL P46063 1/20 0.47

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
SCHEMBL22382354 0.83 MAPT (0.81) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL9043097 0.83 MAPT (0.84) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL1964842 0.83 MAPT (1.00) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL22382490 0.82 MAPT (0.78) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL15321333 0.82 MAPT (0.82) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL15774665 0.81 MAPT (0.87) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL22382547 0.81 MAPT (0.77) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL7972061 0.80 MAPT (0.75) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL1965205 0.80 KMT2A (0.76) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL15774548 0.78 ALDH1A1 (0.72) MAPTALDH1A1RAB9ANPC1PKM

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-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-01 US disclosed
US-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-01 US disclosed
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-17 US disclosed
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-17 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 (2 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-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions ADRB1, ADRB3, ADRB2 MAPT 468/4885ALDH1A1 717/4885RAB9A 1706/4885
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance ADRB3, ADRB1, ADRA1B MAPT 1004/4885ALDH1A1 573/4885RAB9A 1943/4885

“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.