SCHEMBL10024167

SCHEMBL10024167

O=C(N[C@H]1CCCC[C@@H]1S(=O)(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 1/20 0.47
ALOX5 P09917 2/20 0.41
HK1 P19367 1/20 0.40
HK2 P52789 1/20 0.40
TAS1R3 Q7RTX0 1/20 0.40
TAS1R1 Q7RTX1 1/20 0.40
TAS1R2 Q8TE23 1/20 0.40
MEN1 O00255 4/20 0.40
KMT2A Q03164 4/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
POLB P06746 1/20 0.39
CYP3A4 P08684 1/20 0.39
ALDH1A1 P00352 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 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
SCHEMBL31291527 0.86 L3MBTL1 (0.56) L3MBTL1ALOX5HK1HK2TAS1R3
SCHEMBL10024168 0.80 L3MBTL1 (0.50) L3MBTL1ALOX5HK1HK2TAS1R3
SCHEMBL457103 0.80 L3MBTL1 (0.50) L3MBTL1ALOX5HK1HK2TAS1R3
SCHEMBL16256685 0.79 EPHX1 (0.40) MEN1KMT2ASMN1; SMN2ALDH1A1
SCHEMBL3071849 0.78 L3MBTL1 (0.63) L3MBTL1MEN1KMT2ASMN1; SMN2ALDH1A1
SCHEMBL13139940 0.77 TAS1R3 (0.63) L3MBTL1TAS1R3TAS1R1TAS1R2MEN1
SCHEMBL3101236 0.77 L3MBTL1 (0.50) L3MBTL1ALOX5HK1HK2TAS1R3
SCHEMBL13156516 0.77 L3MBTL1 (0.50) L3MBTL1ALOX5HK1HK2TAS1R3
SCHEMBL9082219 0.77 L3MBTL1 (0.44) L3MBTL1ALOX5HK1HK2TAS1R3
SCHEMBL3080624 0.76 L3MBTL1 (0.62) L3MBTL1MEN1KMT2ASMN1; SMN2POLB

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-8895732-B2 Process for the separation of enantiomers of 3,6-dihydro-1,3,5-triazine derivatives MERCK PATENT GMBH (DE) 2014-11-25 US disclosed
US-8895732-B2 Process for the separation of enantiomers of 3,6-dihydro-1,3,5-triazine derivatives MERCK PATENT GMBH (DE) 2014-11-25 US disclosed
EP-2411374-B1 PROCESS FOR SEPARATING ENANTIOMERS OF 3,6-DIHYDRO-1,3,5-TRIAZINE DERIVATIVES MERCK PATENT GMBH (DE) 2014-11-19 EP disclosed
US-20120016121-A1 Process for the separation of enantiomers of 3,6-dihydro-1,3,5-triazine derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-01-19 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-20120016121-A1 Process for the separation of enantiomers of 3,6-dihydro-1,3,5-triazine derivatives RER1, ABCB11, SLC67A1 L3MBTL1 3933/4885ALOX5 2584/4885HK1 549/4885

“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.