SCHEMBL944995

SCHEMBL944995

CNc1cc(F)c(F)c(F)c1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.43
MAPT P10636 6/20 0.43
LMNA P02545 3/20 0.43
HTT P42858 2/20 0.43
NPC1 O15118 2/20 0.43
RAB9A P51151 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
POLB P06746 2/20 0.43
KMT2A Q03164 2/20 0.43
MEN1 O00255 1/20 0.43
MAPK1 P28482 1/20 0.43
OPRD1 P41143 1/20 0.43
OPRK1 P41145 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
TLR9 Q9NR96 1/20 0.43
GPR55 Q9Y2T6 1/20 0.43
HCAR3 P49019 1/20 0.36
GRIN2D O15399 2/20 0.34
GRIN3B O60391 2/20 0.34
GRIN1 Q05586 2/20 0.34

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
SCHEMBL34476073 0.86 GRIN2D (0.42) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL18026704 0.84 ALDH1A1 (0.47) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL30840091 0.81 ATM (0.32) ALDH1A1MAPTLMNANPC1RAB9A
SCHEMBL29860564 0.79 MAPT (0.40) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL26666526 0.79 MAPT (0.40) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL9820283 0.79 ALDH1A1 (0.46) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL103325 0.78 MAPT (0.43) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL30046277 0.76 ALDH1A1 (0.42) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL27162953 0.76 ALDH1A1 (0.42) ALDH1A1MAPTLMNAHTTNPC1
SCHEMBL27162785 0.76 MAPT (0.39) ALDH1A1MAPTLMNAHTTNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170369498-A1 TRICYCLIC GYRASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2017-12-28 US disclosed
US-9732083-B2 Tricyclic gyrase inhibitors MERCK SHARP & DOHME CORP. (US) 2017-08-15 US disclosed
US-9732083-B2 Tricyclic gyrase inhibitors MERCK SHARP & DOHME CORP. (US) 2017-08-15 US disclosed
EP-2686320-B1 TRICYCLIC GYRASE INHIBITORS MERCK SHARP & DOHME (US) 2016-05-18 EP disclosed
US-20150246934-A1 TRICYCLIC GYRASE INHIBITORS MERCK SHARP & DOHME LLC 2015-09-03 US disclosed
US-20150246934-A1 TRICYCLIC GYRASE INHIBITORS MERCK SHARP & DOHME LLC 2015-09-03 US disclosed
WO-2014043272-A1 TRICYCLIC GYRASE INHIBITORS FOR USE AS ANTIBACTERIAL AGENTS TRIUS THERAPEUTICS INC. (US) 2014-03-20 WO disclosed
EP-2448932-B1 NOVEL 6-MORPHOLIN-4-YL-PYRIMIDIN-4-(3H)-ONE DERIVATIVES, AND THE PHARMACEUTICAL PREPARATION THEREOF AS AKT(PKB) PHOSPHORYLATION INHIBITORS SANOFI SA (FR) 2014-03-05 EP disclosed
US-8507483-B2 1H-pyrimidin-2-one derivatives, preparation thereof and pharmaceutical use thereof as inhibitors of AKT (PKB) phosphorylation SANOFI (FR) 2013-08-13 US disclosed
US-20120238751-A1 TRICYCLIC GYRASE INHIBITORS TRIUS THERAPEUTICS, INC. (US) 2012-09-20 US disclosed
US-20120238751-A1 TRICYCLIC GYRASE INHIBITORS TRIUS THERAPEUTICS, INC. (US) 2012-09-20 US disclosed
WO-2012125746-A1 TRICYCLIC GYRASE INHIBITORS TRIUS THERAPEUTICS INC. (US) 2012-09-20 WO disclosed
EP-2448932-A1 NOVEL 6-MORPHOLIN-4-YL-PYRIMIDIN-4-(3H)-ONE DERIVATIVES, AND THE PHARMACEUTICAL PREPARATION THEREOF AS AKT(PKB) PHOSPHORYLATION INHIBITORS SANOFI (FR) 2012-05-09 EP disclosed
WO-2011001115-A1 NOVEL 6-MORPHOLIN-4-YL-PYRIMIDIN-4-(3H)-ONE DERIVATIVES, AND THE PHARMACEUTICAL PREPARATION THEREOF AS AKT(PKB) PHOSPHORYLATION INHIBITORS SANOFI-AVENTIS (FR) 2011-01-06 WO 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 (3 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-20120238751-A1 TRICYCLIC GYRASE INHIBITORS TOP1, TOP2A, TOP2B ALDH1A1 1898/4885MAPT 2765/4885LMNA 627/4885
US-20150246934-A1 TRICYCLIC GYRASE INHIBITORS TOP1, TOP2A, TOP2B ALDH1A1 1726/4885MAPT 2972/4885LMNA 897/4885
US-20170369498-A1 TRICYCLIC GYRASE INHIBITORS TOP1, TOP2A, TOP2B ALDH1A1 1898/4885MAPT 2765/4885LMNA 627/4885

“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.