SCHEMBL6771753

SCHEMBL6771753

COC(=O)c1ccc([N+](=O)[O-])cc1C#CC(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.44
ADRB2 P07550 2/20 0.44
ADRB1 P08588 2/20 0.44
ADRB3 P13945 2/20 0.44
ALDH1A1 P00352 5/20 0.44
TDP1 Q9NUW8 2/20 0.42
CYP3A4 P08684 1/20 0.42
ALOX15 P16050 1/20 0.42
POLB P06746 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.41
SLC6A3 Q01959 1/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
CYP2C19 P33261 1/20 0.41
MAPT P10636 3/20 0.40
GAA P10253 1/20 0.40
PKM P14618 1/20 0.40
LMNA P02545 1/20 0.40
NR1H4 Q96RI1 1/20 0.40
KDM4E B2RXH2 1/20 0.40

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
SCHEMBL6776819 0.86 HTT (0.46) HTTALDH1A1TDP1CYP3A4ALOX15
SCHEMBL6776859 0.85 ALDH1A1 (0.53) HTTALDH1A1TDP1CYP3A4ALOX15
SCHEMBL19511585 0.83 ALDH1A1 (0.46) HTTADRB2ADRB1ADRB3ALDH1A1
SCHEMBL6776375 0.82 ADRB2 (0.41) ADRB2ADRB1ADRB3ALDH1A1POLB
SCHEMBL6776372 0.82 ADRB2 (0.41) ADRB2ADRB1ADRB3ALDH1A1POLB
SCHEMBL16050141 0.82 VCAM1 (0.53) HTTALDH1A1TDP1CYP3A4ALOX15
SCHEMBL16950465 0.82 HTT (0.46) HTTALDH1A1TDP1CYP3A4ALOX15
SCHEMBL6383101 0.80 HTT (0.41) HTTALDH1A1TDP1CYP3A4ALOX15
SCHEMBL6771822 0.80 ALDH1A1 (0.43) HTTADRB2ADRB1ADRB3ALDH1A1
SCHEMBL1403472 0.78 ALDH1A1 (0.56) HTTALDH1A1TDP1CYP3A4ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6693123-B2 (4-(3-PYRIDYLAMINOMETHYLENE)-2-PHENYLBENZOYL)-N -METHYLMETHIONINE, METHYL ESTER FOR EXAMPLE; RESTENOSIS, HYPERPLASIA UNIVERSITY OF PITTSBURGH 2004-02-17 US disclosed
US-20020193596-A1 Inhibitors of protein isoprenyl transferases UNIVERSITY OF PITTSBURGH (US) 2002-12-19 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 (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-20020193596-A1 Inhibitors of protein isoprenyl transferases LANCL1, FNTB, DHCR7 HTT 3827/4885ADRB2 1583/4885ADRB1 1176/4885

“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.