SCHEMBL4777133

SCHEMBL4777133

CC(C)(CCNc1nc(Cl)ccc1[N+](=O)[O-])[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.58
HTT P42858 1/20 0.47
FGFR4 P22455 3/20 0.44
MERTK Q12866 1/20 0.39
GSR P00390 3/20 0.39
TXNRD1 Q16881 3/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
PGK1 P00558 1/20 0.37
PKM P14618 1/20 0.37
RPS6KB2 Q9UBS0 2/20 0.37
NPC1 O15118 2/20 0.37
RAB9A P51151 2/20 0.37
CYP1A2 P05177 2/20 0.37
CYP3A4 P08684 2/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C19 P33261 1/20 0.37
CASP3 P42574 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
SENP8 Q96LD8 1/20 0.37
SENP7 Q9BQF6 1/20 0.37

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
SCHEMBL3995132 0.82 MAPT (0.62) MAPTHTTFGFR4MERTKGSR
SCHEMBL4768431 0.81 CTSB (0.42) MAPTHTTL3MBTL1PGK1NPC1
SCHEMBL17483844 0.80 MAPT (0.63) MAPTHTTFGFR4MERTKGSR
SCHEMBL30154422 0.80 MAPT (0.67) MAPTHTTFGFR4MERTKGSR
SCHEMBL1978817 0.80 MAPT (0.67) MAPTHTTFGFR4MERTKGSR
SCHEMBL8246245 0.80 MAPT (0.59) MAPTHTTFGFR4MERTKGSR
SCHEMBL9041749 0.80 MAPT (0.59) MAPTHTTFGFR4MERTKGSR
SCHEMBL12958927 0.78 MAPT (0.65) MAPTHTTFGFR4MERTKGSR
SCHEMBL11653146 0.78 MAPT (0.58) MAPTHTTFGFR4GSRTXNRD1
SCHEMBL3813745 0.78 MAPT (0.57) MAPTHTTFGFR4CYP1A2CYP3A4

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-20080269281-A1 Novel Beta-Agonists, Method for Producing Them and Their Use as Drugs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-10-30 US disclosed
US-20080269281-A1 Novel Beta-Agonists, Method for Producing Them and Their Use as Drugs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-10-30 US disclosed
EP-1945304-A2 IMIDAZO-PYRIDINE CONTAINING BETA AGONISTS, METHOD FOR PRODUCING THEM AND THEIR USE AS DRUGS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-23 EP disclosed
WO-2007048843-A2 IMIDAZO-PYRIDINE CONTAINING BETA AGONISTS, METHOD FOR PRODUCING THEM AND THEIR USE AS DRUGS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-03 WO disclosed
WO-2007048843-A2 IMIDAZO-PYRIDINE CONTAINING BETA AGONISTS, METHOD FOR PRODUCING THEM AND THEIR USE AS DRUGS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-03 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-20080269281-A1 Novel Beta-Agonists, Method for Producing Them and Their Use as Drugs ADRB3, ADRB2, ADRB1 MAPT 4073/4885HTT 3985/4885FGFR4 2115/4885

“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.