SCHEMBL10313632

SCHEMBL10313632

[C-]#[N+]c1ccc(-n2cnc3c(=O)[nH]c(-c4ccc(C(F)(F)F)cc4)nc32)cc1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
XDH P47989 6/20 0.47
TNKS2 Q9H2K2 7/20 0.42
TNKS O95271 6/20 0.42
WNT3A P56704 4/20 0.42
PARP1 P09874 2/20 0.42
PARP2 Q9UGN5 2/20 0.42
COMT P21964 1/20 0.41
GRIA1 P42261 1/20 0.40
GRIA2 P42262 1/20 0.40
GRIA3 P42263 1/20 0.40
GRIA4 P48058 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 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
SCHEMBL10276398 0.83 XDH (0.47) XDHTNKS2TNKSWNT3APARP1
SCHEMBL10313638 0.78 TSHR (0.54) XDHTNKS2TNKSWNT3APARP1
SCHEMBL10313633 0.77 XDH (0.42) XDHMEN1KMT2A
SCHEMBL10313629 0.76 PI4KA (0.41) XDH
SCHEMBL5434565 0.66 TNKS2 (0.67) TNKS2TNKSWNT3APARP1PARP2
SCHEMBL13019483 0.65 KIF11 (0.54)
SCHEMBL8537126 0.65 XDH (1.00) XDHMEN1KMT2A
SCHEMBL15693144 0.64 TNKS2 (0.56) TNKS2TNKSWNT3APARP1PARP2
SCHEMBL323825 0.64 ALDH1A1 (0.43)
SCHEMBL4510952 0.63 DHFR (0.65) TNKS2TNKSWNT3APARP1PARP2

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 8/4885TNKS2 2499/4885TNKS 2005/4885

“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.