SCHEMBL3698388

SCHEMBL3698388

COc1cc(C(O)CN2CCOCC2)ccc1[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.55
KDM4E B2RXH2 1/20 0.48
PAX8 Q06710 1/20 0.47
LMNA P02545 2/20 0.45
ALDH1A1 P00352 1/20 0.45
KMT2A Q03164 4/20 0.45
MEN1 O00255 2/20 0.45
PKM P14618 1/20 0.45
CHEK1 O14757 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP2D6 P10635 1/20 0.44
CYP2C19 P33261 1/20 0.44
ADRA1D P25100 1/20 0.44
ADRA1A P35348 1/20 0.44
ADRA1B P35368 1/20 0.44
SIRT6 Q8N6T7 1/20 0.44
HTT P42858 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
SCHEMBL2950474 0.80 KDM4E (0.53) KDM4EPAX8LMNAALDH1A1KMT2A
SCHEMBL25383409 0.77 ALDH1A1 (0.45) NPC1KDM4ELMNAALDH1A1KMT2A
SCHEMBL3705317 0.77 MAPT (0.63) NPC1KDM4ELMNAALDH1A1KMT2A
SCHEMBL29788525 0.77 HTT (0.59) KDM4ELMNAALDH1A1KMT2AMEN1
SCHEMBL18970268 0.74 ALDH1A1 (0.51) KDM4ELMNAALDH1A1CHEK1CYP2C19
SCHEMBL2946935 0.74 ALDH1A1 (0.46) NPC1KDM4ELMNAALDH1A1KMT2A
SCHEMBL375580 0.74 KDM4E (0.68) NPC1KDM4EALDH1A1KMT2AMEN1
SCHEMBL29788583 0.74 KDM4E (0.68) NPC1KDM4EALDH1A1KMT2AMEN1
SCHEMBL24346247 0.73 ALDH1A1 (0.50) KDM4ELMNAALDH1A1CHEK1SIRT6
SCHEMBL1230074 0.73 ALDH1A1 (0.77) LMNAALDH1A1KMT2AMEN1PKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120122840-A1 COMPOUNDS AND THERAPEUTIC USES THEREOF MYREXIS, INC. (US) 2012-05-17 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 (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-20120122840-A1 COMPOUNDS AND THERAPEUTIC USES THEREOF VHL, TP53, ASAH2 NPC1 118/4885KDM4E 3146/4885PAX8 2916/4885

“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.