SCHEMBL1855646

SCHEMBL1855646

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

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.50
ALDH1A1 P00352 2/20 0.50
KMT2A Q03164 3/20 0.48
MEN1 O00255 2/20 0.48
PKM P14618 1/20 0.48
AKR1B1 P15121 1/20 0.46
AKR1C4 P17516 1/20 0.46
AKR1C3 P42330 1/20 0.46
AKR1C2 P52895 1/20 0.46
AKR1C1 Q04828 1/20 0.46
MAPK1 P28482 4/20 0.46
STAT3 P40763 1/20 0.45
LMNA P02545 2/20 0.45
GAA P10253 2/20 0.45
THRB P10828 1/20 0.45
KCNMA1 Q12791 1/20 0.44
NPC1 O15118 2/20 0.43
RAB9A P51151 2/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
POLB P06746 1/20 0.43

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
SCHEMBL1855648 1.00 MAPT (0.50) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL4393888 0.81 MAPT (0.54) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL4393879 0.81 MAPT (0.54) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL1855644 0.79 MAPT (0.42) MAPTALDH1A1KMT2AGAANPC1
SCHEMBL1855642 0.79 MAPT (0.42) MAPTALDH1A1KMT2AGAANPC1
SCHEMBL7188544 0.79 MAPK1 (0.55) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL27756751 0.77 KMT2A (0.48) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL7192206 0.76 KMT2A (0.52) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL27756747 0.75 MAPT (0.47) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL116538 0.75 MAPK1 (0.62) MAPTALDH1A1KMT2AMEN1PKM

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-7939658-B2 Enantiomeric pure beta agonists, manufacturing and use as a medicaments thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-10 US disclosed
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-25 US disclosed
US-7534789-B2 Enantiomeric pure β agonists, manufacturing and use as a medicament thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-19 US disclosed
US-20070249595-A1 Novel Enantiomeric Pure Beta Agonists, Manufacturing and Use as a Medicament Thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-10-25 US disclosed
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-30 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-20070249595-A1 Novel Enantiomeric Pure Beta Agonists, Manufacturing and Use as a Medicament Thereof ADRB1, ADRA1B, ADRA2B MAPT 4006/4885ALDH1A1 2222/4885KMT2A 3941/4885
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases CHRM1, CHRM2, MTNR1B MAPT 4142/4885ALDH1A1 993/4885KMT2A 3738/4885
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES CHRM1, CHRM2, MTNR1B MAPT 4142/4885ALDH1A1 993/4885KMT2A 3738/4885

“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.