SCHEMBL9607638

SCHEMBL9607638

[C-]#[N+]c1ccc([N+](=O)[O-])cc1CC

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.49
HTT P42858 2/20 0.49
TSHR P16473 4/20 0.43
TDP1 Q9NUW8 4/20 0.43
ALDH1A1 P00352 3/20 0.43
MAPT P10636 4/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
CYP3A4 P08684 2/20 0.41
CYP1A2 P05177 2/20 0.41
LMNA P02545 2/20 0.39
HSD17B10 Q99714 2/20 0.39
ACHE P22303 2/20 0.38
PTPRC P08575 1/20 0.38
S100A4 P26447 1/20 0.38
TP53 P04637 1/20 0.38
KDM4E B2RXH2 1/20 0.38
MCL1 Q07820 1/20 0.38

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
SCHEMBL29955170 0.79 ALDH1A1 (0.60) HTTTSHRTDP1ALDH1A1MAPT
SCHEMBL7115394 0.79 ALDH1A1 (0.60) HTTTSHRTDP1ALDH1A1MAPT
SCHEMBL7566464 0.77 POLB (0.59) POLBHTTTSHRTDP1ALDH1A1
Hydrochloric Acid SCHEMBL7124230 0.77 ALDH1A1 (0.58) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL13303843 0.75 HSD17B10 (0.60) POLBTSHRTDP1ALDH1A1MAPT
SCHEMBL29954598 0.75 ALDH1A1 (0.60) HTTTSHRTDP1ALDH1A1MAPT
SCHEMBL10966874 0.75 ALDH1A1 (0.60) HTTTSHRTDP1ALDH1A1MAPT
SCHEMBL29957247 0.75 HSD17B10 (0.60) POLBTSHRTDP1ALDH1A1MAPT
SCHEMBL2627236 0.75 ALDH1A1 (0.52) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL13414579 0.75 CYP3A4 (0.55) POLBHTTTSHRTDP1ALDH1A1

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-20120136016-A1 4, 5, 6-TRISUBSTITUTED PYRIMIDINE DERIVATIVES AS FACTOR IXA INHIBITORS MERCK SHARP & DOHME LLC 2012-05-31 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-20120136016-A1 4, 5, 6-TRISUBSTITUTED PYRIMIDINE DERIVATIVES AS FACTOR IXA INHIBITORS F9, F8, F12 POLB 2106/4885HTT 4578/4885TSHR 2698/4885

“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.