SCHEMBL3419691

SCHEMBL3419691

Cc1cc([N+](=O)[O-])ccc1-n1c(=O)n(-c2ccc([N+](=O)[O-])cc2C)c(=O)n(-c2ccc([N+](=O)[O-])cc2C)c1=O

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.58
TDP1 Q9NUW8 3/20 0.58
TSHR P16473 3/20 0.58
CYP3A4 P08684 2/20 0.55
NPC1 O15118 1/20 0.50
MAPK1 P28482 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
CASP6 P55212 2/20 0.49
CASP1 P29466 1/20 0.49
CASP3 P42574 1/20 0.49
CASP4 P49662 1/20 0.49
CASP7 P55210 1/20 0.49
CASP9 P55211 1/20 0.49
CYP1A2 P05177 1/20 0.45
MAPT P10636 1/20 0.45
L3MBTL1 Q9Y468 2/20 0.44
ACHE P22303 2/20 0.44
HSD17B10 Q99714 1/20 0.44
KMT2A Q03164 2/20 0.43
PTPRC P08575 1/20 0.43

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
SCHEMBL6939141 0.80 ALDH1A1 (0.47) ALDH1A1TDP1TSHRCYP3A4NPC1
SCHEMBL6140569 0.78 TDP1 (0.60) ALDH1A1TDP1TSHRCYP3A4NPC1
SCHEMBL2627310 0.76 ALDH1A1 (0.55) ALDH1A1TDP1TSHRCYP3A4NPC1
SCHEMBL10885870 0.76 RECQL (0.59) ALDH1A1TDP1TSHRMAPK1SMN1; SMN2
SCHEMBL12556877 0.76 TDP1 (0.56) ALDH1A1TDP1TSHRCYP3A4NPC1
SCHEMBL6140258 0.76 TDP1 (0.69) ALDH1A1TDP1TSHRCYP3A4NPC1
SCHEMBL10126926 0.76 ALDH1A1 (0.69) ALDH1A1TDP1TSHRCYP3A4NPC1
SCHEMBL242441 0.75 GAA (0.69) ALDH1A1CYP3A4SMN1; SMN2CYP1A2MAPT
SCHEMBL6221391 0.75 GAA (0.69) ALDH1A1CYP3A4SMN1; SMN2CYP1A2MAPT
SCHEMBL7049102 0.75 GAA (0.60) ALDH1A1TDP1TSHRCYP3A4SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9272056-B2 Method to produce hyperpolarised carboxylates GE HEALTHCARE AS (NO) 2016-03-01 US disclosed
US-9272056-B2 Method to produce hyperpolarised carboxylates GE HEALTHCARE AS (NO) 2016-03-01 US disclosed
US-9272056-B2 Method to produce hyperpolarised carboxylates GE HEALTHCARE AS (NO) 2016-03-01 US disclosed
US-8951502-B2 Method of dynamic nuclear polarisation (DNP) GE HEALTHCARE AS (NO) 2015-02-10 US disclosed
EP-1962912-B1 METHOD TO PRODUCE HYPERPOLARISED CARBOXYLATES OF ORGANIC AMINES GE HEALTHCARE AS (NO) 2012-09-26 EP disclosed
US-20100233096-A1 METHOD TO PRODUCE HYPERPOLARISED CARBOXYLATES AND SULPHONATES LERCHE MATHILDE H 2010-09-16 US disclosed
US-20100233096-A1 METHOD TO PRODUCE HYPERPOLARISED CARBOXYLATES AND SULPHONATES LERCHE MATHILDE H 2010-09-16 US disclosed
US-20100233096-A1 METHOD TO PRODUCE HYPERPOLARISED CARBOXYLATES AND SULPHONATES LERCHE MATHILDE H 2010-09-16 US disclosed
US-20090238768-A1 MULTIMERIC MAGNETIC RESONANCE CONTRAST AGENTS AXELSSON OSKAR 2009-09-24 US disclosed
US-20090238768-A1 MULTIMERIC MAGNETIC RESONANCE CONTRAST AGENTS AXELSSON OSKAR 2009-09-24 US disclosed
US-20090238768-A1 MULTIMERIC MAGNETIC RESONANCE CONTRAST AGENTS AXELSSON OSKAR 2009-09-24 US disclosed
US-20080292551-A1 Method to Produce Hyperpolarised Carboxylates GE HEALTHCARE AS (NO) 2008-11-27 US disclosed
US-20080292551-A1 Method to Produce Hyperpolarised Carboxylates GE HEALTHCARE AS (NO) 2008-11-27 US disclosed
US-20080292551-A1 Method to Produce Hyperpolarised Carboxylates GE HEALTHCARE AS (NO) 2008-11-27 US disclosed
US-20080260649-A1 Method of Dynamic Nuclear Polarisation DNP GE HEALTHCARE AS (NO) 2008-10-23 US disclosed
EP-1960393-A1 MULTIMERIC MAGENTIC RESONANCE CONTRAST AGENTS GE Healthcare AS (NO) 2008-08-27 EP disclosed
EP-1954321-A2 METHOD OF DYNAMIC NUCLEAR POLARISATION (DNP) USING A TRITYL RADICAL AND A PARAMAGNETIC METAL ION GE Healthcare AS (NO) 2008-08-13 EP disclosed
WO-2007064227-A1 MULTIMERIC MAGENTIC RESONANCE CONTRAST AGENTS GE HEALTHCARE AS (NO) 2007-06-07 WO disclosed
WO-2007064227-A1 MULTIMERIC MAGENTIC RESONANCE CONTRAST AGENTS GE HEALTHCARE AS (NO) 2007-06-07 WO disclosed
WO-2007064226-A2 METHOD OF DYNAMIC NUCLEAR POLARISATION (DNP) USING A TRITYL RADICAL AND A PARAMAGNETIC METAL ION GE HEALTHCARE AS (NO) 2007-06-07 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 (4 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-20080260649-A1 Method of Dynamic Nuclear Polarisation DNP DYRK4, NDC1, MT-ND4L ALDH1A1 4857/4885TDP1 2408/4885TSHR 897/4885
US-20100233096-A1 METHOD TO PRODUCE HYPERPOLARISED CARBOXYLATES AND SULPHONATES CA6, SLC35B2, CA3 ALDH1A1 1865/4885TDP1 4582/4885TSHR 1909/4885
US-20090238768-A1 MULTIMERIC MAGNETIC RESONANCE CONTRAST AGENTS MAG, MSR1, FABP7 ALDH1A1 2448/4885TDP1 4003/4885TSHR 3937/4885
US-20080292551-A1 Method to Produce Hyperpolarised Carboxylates PAM, OAT, TSPO ALDH1A1 2321/4885TDP1 4367/4885TSHR 558/4885

“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.