SCHEMBL1502289

SCHEMBL1502289

CCCOc1c([N+](=O)[O-])c(OCCC)c([N+](=O)[O-])c(OCCC)c1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.42
GRIN2D O15399 2/20 0.40
GRIN3B O60391 2/20 0.40
GRIN1 Q05586 2/20 0.40
GRIN2A Q12879 2/20 0.40
GRIN2B Q13224 2/20 0.40
GRIN2C Q14957 2/20 0.40
GRIN3A Q8TCU5 2/20 0.40
CYP19A1 P11511 2/20 0.39
MEN1 O00255 3/20 0.34
KMT2A Q03164 3/20 0.34
RAB9A P51151 4/20 0.33
NPC1 O15118 3/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
CA12 O43570 1/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
CA7 P43166 1/20 0.33
CA9 Q16790 1/20 0.33
MAPK1 P28482 1/20 0.33

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
SCHEMBL29289254 0.87 GRIN2D (0.51) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL1502252 0.81 GRIN2D (0.45) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL28845737 0.79 MAPT (0.46) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL28334963 0.76 MAPT (0.43) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL28154682 0.76 HTT (0.48) MAPTSMN1; SMN2MAPK1LMNAALDH1A1
SCHEMBL28153704 0.76 MAPT (0.43) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL27928237 0.72 MAPT (0.37) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL9566694 0.72 GRIN2D (0.36) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL16175106 0.71 TSHR (0.50) MAPTGRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL26641103 0.71 PDE10A (0.40) MAPTGRIN2DGRIN3BGRIN1GRIN2A

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7763753-B1 Methods for the production of 1,3,5-triamino-2,4,6-trinitrobenzene ALLIANT TECHSYSTEMS INC. (US) 2010-07-27 US claimed
CN-116375583-A Preparation method of 1,3, 5-trialkoxy-2, 4, 6-trinitrobenzene 中国科学院大连化学物理研究所 2023-07-04 CN disclosed
CN-116143629-A Continuous alkylation method of trinitrophloroglucinol 中国科学院大连化学物理研究所 2023-05-23 CN disclosed
CN-113527105-A Preparation method of 1,3, 5-trialkoxy-2, 4, 6-trinitrobenzene 四川微化盛华智能装备有限公司 2021-10-22 CN disclosed
US-8030521-B2 Methods of producing 1,3,5-triamino-2,4,6-trinitrobenzene ALLIANT TECHSYSTEMS INC. (US) 2011-10-04 US disclosed
US-20110172463-A1 METHODS OF PRODUCING 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE ALLIANT TECHSYSTEMS INC. (US) 2011-07-14 US disclosed
US-7910776-B2 Methods of producing 1,3,5-triamino-2,4,6-trinitrobenzene ALLIANT TECHSYSTEMS INC. (US) 2011-03-22 US disclosed
US-20100317894-A1 METHODS OF PRODUCING 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE ALLIANT TECHSYSTEMS INC. (US) 2010-12-16 US disclosed
US-7763753-B1 Methods for the production of 1,3,5-triamino-2,4,6-trinitrobenzene ALLIANT TECHSYSTEMS INC. (US) 2010-07-27 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-20110172463-A1 METHODS OF PRODUCING 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE TNK1, TNS4, TDO2 MAPT 2274/4885GRIN2D 3825/4885GRIN3B 2705/4885
US-20100317894-A1 METHODS OF PRODUCING 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE TST, TH, FOSB MAPT 3121/4885GRIN2D 1545/4885GRIN3B 614/4885

“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.