SCHEMBL2185979

SCHEMBL2185979

NNc1ncccc1C(=O)OC(=O)CC/C(=N/O)OC(=O)c1cccnc1NN

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.39
ALDH1A1 P00352 5/20 0.38
KDM4E B2RXH2 3/20 0.38
HPGD P15428 2/20 0.38
HSD17B10 Q99714 1/20 0.38
HTT P42858 3/20 0.36
CNR2 P34972 1/20 0.33
LMNA P02545 2/20 0.33
PKM P14618 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
DHODH Q02127 2/20 0.33
RAB9A P51151 2/20 0.32
MAPT P10636 2/20 0.32
NPC1 O15118 1/20 0.32
AHR P35869 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
MEN1 O00255 2/20 0.32
KMT2A Q03164 2/20 0.32
POLB P06746 1/20 0.32
GLA P06280 1/20 0.32

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
Hydrochloric Acid SCHEMBL14954478 0.81 ALDH1A1 (0.39) P2RX7ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL2363692 0.81 POLB (0.48) ALDH1A1HTTLMNAPKML3MBTL1
SCHEMBL2362865 0.81 NAPRT (0.45) P2RX7ALDH1A1HTTLMNAPKM
Acetone SCHEMBL538074 0.80 ALDH1A1 (0.40) P2RX7ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL2363363 0.72 CES2 (0.41) ALDH1A1KDM4EHTTL3MBTL1KMT2A
SCHEMBL2362641 0.72 RAB9A (0.41) ALDH1A1HPGDHTTLMNAPKM
SCHEMBL1179791 0.71 HTT (0.65) P2RX7ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL9244293 0.70 AKR1C3 (0.44) ALDH1A1LMNAL3MBTL1MAPTMEN1
SCHEMBL5195782 0.69 CYP3A4 (0.33) ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL2289029 0.69 CAPN1 (0.37) ALDH1A1KDM4EHPGDHTTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110177004-A1 Version of FDG Detectable by Single-Photon Emission Computed Tomography OCERA THERAPEUTICS LLC (F/K/A OCERA THERAPEUTICS, INC.) 2011-07-21 US claimed
US-9217009-B2 Version of FDG detectable by single-photon emission computed tomography MALLINCKRODT LLC (US) 2015-12-22 US disclosed
US-20140378677-A1 VERSION OF FDG DETECTABLE BY SINGLE-PHOTON EMISSION COMPUTED TOMOGRAPHY MALLINCKRODT VETERINARY, INC. 2014-12-25 US disclosed
US-8858916-B2 Metal chelate linked to a hexose carrier for use as a metallopharmaceutical diagnostic or therapeutic agent MALLINCKRODT LLC (US) 2014-10-14 US disclosed
US-20110177004-A1 Version of FDG Detectable by Single-Photon Emission Computed Tomography OCERA THERAPEUTICS LLC (F/K/A OCERA THERAPEUTICS, INC.) 2011-07-21 US disclosed
EP-2341944-A2 CONJUGATES OF HEXOSE AND METAL COORDINATING COMPOUNDS FOR IMAGING PURPOSES Mallinckrodt Inc. (US) 2011-07-13 EP disclosed
WO-2010039609-A2 A VERSION OF FDG DETECTABLE BY SINGLE-PHOTON EMISSION COMPUTED TOMOGRAPHY MALLINCKRODT INC. (US) 2010-04-08 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 (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-20110177004-A1 Version of FDG Detectable by Single-Photon Emission Computed Tomography SLC2A1, SLC2A4, SLC2A3 P2RX7 2377/4885ALDH1A1 959/4885KDM4E 3518/4885
US-20140378677-A1 VERSION OF FDG DETECTABLE BY SINGLE-PHOTON EMISSION COMPUTED TOMOGRAPHY SLC2A1, SLC2A4, SLC2A3 P2RX7 2377/4885ALDH1A1 959/4885KDM4E 3518/4885

“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.