SCHEMBL10313641

SCHEMBL10313641

[C-]#[N+]c1ccc(-n2ncc3c(NN)nc(-c4ccc(C(F)(F)F)cc4)nc32)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
XDH P47989 1/20 0.42
KDM4E B2RXH2 2/20 0.37
LMNA P02545 2/20 0.37
MAPT P10636 2/20 0.37
ALDH1A1 P00352 1/20 0.37
GAA P10253 1/20 0.37
HTT P42858 1/20 0.37
PIK3CA P42336 2/20 0.34
MTOR P42345 1/20 0.34
SRC P12931 1/20 0.33
BRAF P15056 1/20 0.33
KDR P35968 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
ABCG2 Q9UNQ0 2/20 0.33
NR3C1 P04150 1/20 0.33
PGR P06401 1/20 0.33
GGPS1 O95749 3/20 0.33
PDE2A O00408 3/20 0.32
TP53 P04637 1/20 0.32
THRB P10828 1/20 0.32

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
SCHEMBL10313812 0.84 XDH (0.42) XDHKDM4ELMNAMAPTALDH1A1
SCHEMBL10313638 0.74 TSHR (0.54) XDHALDH1A1HTT
SCHEMBL10313629 0.70 PI4KA (0.41) XDHADORA3ADORA2A
SCHEMBL10276387 0.69 XDH (0.53) XDHPIK3CAMTORBRAFKDR
SCHEMBL23274286 0.65 STAT3 (0.40) KDM4ELMNAMAPTALDH1A1HTT
SCHEMBL7899780 0.65 ABCG2 (0.38) KDM4ELMNAALDH1A1GAANPSR1
SCHEMBL23299109 0.64 XDH (0.36) XDHSRCBRAFKDRGGPS1
SCHEMBL23274450 0.64 STAT3 (0.39) LMNAMAPTALDH1A1HTTKDR
SCHEMBL23274496 0.64 STAT3 (0.39) KDM4ELMNAMAPTALDH1A1HTT
SCHEMBL13019483 0.64 KIF11 (0.54) ALDH1A1

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-20120178915-A1 PYRIMIDINE DERIVATIVES AND ANALOGS, PREPARATION METHOD AND USE THEREOF XU LIFENG (US) 2012-07-12 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-20120178915-A1 PYRIMIDINE DERIVATIVES AND ANALOGS, PREPARATION METHOD AND USE THEREOF TYMP, TYMS, ADORA3 XDH 8/4885KDM4E 3483/4885LMNA 1504/4885

“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.