SCHEMBL3607554

SCHEMBL3607554

CC(CNC(=O)O)Nc1ccc([N+](=O)[O-])c(N)n1

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
MAPT P10636 5/20 0.39
HTT P42858 1/20 0.39
HCAR3 P49019 3/20 0.38
MAPK1 P28482 1/20 0.35
BRD4 O60885 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
GAA P10253 1/20 0.34
HPGD P15428 1/20 0.34
KDM4E B2RXH2 1/20 0.34

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
SCHEMBL3607563 1.00 ALDH1A1 (0.40) ALDH1A1SMN1; SMN2MAPTHTTHCAR3
SCHEMBL12680384 0.84 PCSK9 (0.39) ALDH1A1SMN1; SMN2MAPTHTTBRD4
SCHEMBL10269996 0.82 BRD4 (0.38) ALDH1A1MAPTHTTHCAR3BRD4
SCHEMBL4435597 0.78 MAPT (0.36) ALDH1A1SMN1; SMN2MAPTHTTHCAR3
SCHEMBL3612965 0.77 POLB (0.43) ALDH1A1MAPT
SCHEMBL3612966 0.77 POLB (0.43) ALDH1A1MAPT
SCHEMBL3607041 0.75 SIRT5 (0.48) ALDH1A1SMN1; SMN2MAPTHPGD
SCHEMBL3607039 0.75 SIRT5 (0.48) ALDH1A1SMN1; SMN2MAPTHPGD
SCHEMBL15651049 0.74 MAPT (0.39) ALDH1A1SMN1; SMN2MAPTHTTCYP1A2
SCHEMBL7025562 0.72 BRD4 (0.35) ALDH1A1MAPTHTTMAPK1BRD4

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-9051323-B2 Substituted imidazopyrimidines and triazolopyrimidines BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-06-09 US disclosed
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-02-14 US disclosed
US-8273752-B2 Substituted imidazopyrimidines and triazolopyrimidines BAYER INTELLECTUAL PROPERTY GMBH (DE) 2012-09-25 US disclosed
US-20100113441-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-05-06 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-20100113441-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES TYMP, DPYD, THPO ALDH1A1 2118/4885SMN1; SMN2 1461/4885MAPT 4250/4885
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES THPO, TYMP, TPMT ALDH1A1 2072/4885SMN1; SMN2 1085/4885MAPT 3689/4885

“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.