SCHEMBL4393879

SCHEMBL4393879

CC(C)(CCNC(=O)O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 10/20 0.54
THRB P10828 1/20 0.54
ALDH1A1 P00352 2/20 0.53
KMT2A Q03164 3/20 0.51
MEN1 O00255 2/20 0.51
MAPK1 P28482 2/20 0.51
PKM P14618 1/20 0.51
GAA P10253 2/20 0.50
HTT P42858 2/20 0.50
LMNA P02545 3/20 0.49
SMN1; SMN2 Q16637 2/20 0.48
NPC1 O15118 1/20 0.48
RAB9A P51151 1/20 0.48
AKR1B1 P15121 1/20 0.48
AKR1C4 P17516 1/20 0.48
AKR1C3 P42330 1/20 0.48
AKR1C2 P52895 1/20 0.48
AKR1C1 Q04828 1/20 0.48
POLB P06746 1/20 0.48
CYP1A2 P05177 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
SCHEMBL4393888 1.00 MAPT (0.54) MAPTTHRBALDH1A1KMT2AMEN1
SCHEMBL7188544 0.82 MAPK1 (0.55) MAPTTHRBALDH1A1KMT2AMEN1
SCHEMBL1855648 0.81 MAPT (0.50) MAPTTHRBALDH1A1KMT2AMEN1
SCHEMBL1855646 0.81 MAPT (0.50) MAPTTHRBALDH1A1KMT2AMEN1
SCHEMBL27756751 0.79 KMT2A (0.48) MAPTTHRBALDH1A1KMT2AMEN1
SCHEMBL4395374 0.79 KAT2B (0.47) MAPTALDH1A1KMT2AMEN1CYP3A4
SCHEMBL4395379 0.79 KAT2B (0.47) MAPTALDH1A1KMT2AMEN1CYP3A4
SCHEMBL7192206 0.78 KMT2A (0.52) MAPTTHRBALDH1A1KMT2AMEN1
SCHEMBL27756747 0.78 MAPT (0.47) MAPTTHRBALDH1A1KMT2AMEN1
SCHEMBL116538 0.77 MAPK1 (0.62) MAPTALDH1A1KMT2AMEN1MAPK1

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-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-10 US disclosed
US-7429583-B2 Betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-30 US disclosed
CN-101039937-A Heteroaryl compounds for use as betamimetics in the treatment of respiratory diseases BOEHRINGER INGELHEIM INT (DE) 2007-09-19 CN disclosed
US-20060063817-A1 New betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-23 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-20060063817-A1 New betamimetics for the treatment of respiratory complaints CHRM1, ADRB1, ADRA1B MAPT 4288/4885THRB 241/4885ALDH1A1 1726/4885
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF ADRB1, ADRB2, ADRA1B MAPT 3907/4885THRB 161/4885ALDH1A1 2339/4885

“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.