SCHEMBL31617

SCHEMBL31617

CC1(C)c2ccccc2-c2ccc(-c3ccccc3[N+](=O)[O-])cc21

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.51
TDP1 Q9NUW8 2/20 0.51
ADORA1 P30542 1/20 0.44
MAPT P10636 3/20 0.41
MAOB P27338 1/20 0.40
MEN1 O00255 3/20 0.39
KMT2A Q03164 3/20 0.39
RAB9A P51151 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
NPC1 O15118 1/20 0.39
ALPL P05186 1/20 0.39
EIF4E P06730 2/20 0.39
HSD17B10 Q99714 2/20 0.39
ADAMTS4 O75173 1/20 0.38
HSD11B1 P28845 1/20 0.38
HPGD P15428 1/20 0.37
PGR P06401 1/20 0.37
TP53 P04637 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37

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
SCHEMBL20175733 0.91 ALDH1A1 (0.51) ALDH1A1TDP1ADORA1MAPTMAOB
SCHEMBL1760541 0.89 ALDH1A1 (0.46) ALDH1A1TDP1ADORA1MAPTMAOB
SCHEMBL12116422 0.88 S100A4 (0.40) ALDH1A1TDP1ADORA1MAPTMEN1
SCHEMBL22959465 0.88 RAB9A (0.44) ALDH1A1TDP1MAPTRAB9ASMN1; SMN2
SCHEMBL16940904 0.88 ALDH1A1 (0.45) ALDH1A1TDP1ADORA1MAPTMAOB
SCHEMBL18419171 0.87 MAPT (0.44) ALDH1A1TDP1ADORA1MAPTMEN1
SCHEMBL19195918 0.87 GABRA1 (0.41) ALDH1A1TDP1ADORA1MAPTMEN1
SCHEMBL12178083 0.87 ALDH1A1 (0.44) ALDH1A1TDP1ADORA1MAPTMAOB
SCHEMBL12928100 0.87 ALDH1A1 (0.48) ALDH1A1TDP1ADORA1MAPTMAOB
SCHEMBL24730947 0.86 HSD11B1 (0.46) ALDH1A1TDP1ADORA1MAPTMEN1

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 45 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170317295-A1 NITROGEN-CONTAINING POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING ELEMENT USING SAME HEESUNG MATERIAL LTD. (KR) 2017-11-02 US disclosed
US-20170317295-A1 NITROGEN-CONTAINING POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING ELEMENT USING SAME HEESUNG MATERIAL LTD. (KR) 2017-11-02 US disclosed
EP-3214073-A2 NITROGEN-CONTAINING POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING ELEMENT USING SAME Heesung Material Ltd. (KR) 2017-09-06 EP disclosed
EP-3162797-A1 POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE USING SAME Heesung Material Ltd. (KR) 2017-05-03 EP disclosed
US-20170107217-A1 HETEROCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE USING SAME HEESUNG MATERIAL LTD. (KR) 2017-04-20 US disclosed
US-20170107217-A1 HETEROCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE USING SAME HEESUNG MATERIAL LTD. (KR) 2017-04-20 US disclosed
US-20160204357-A1 POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE USING THE SAME HEESUNG MATERIAL LTD. (KR) 2016-07-14 US disclosed
US-20160204357-A1 POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE USING THE SAME HEESUNG MATERIAL LTD. (KR) 2016-07-14 US disclosed
EP-2415773-B1 ORGANIC ELECTRONIC DEVICE, COMPOUNDS FOR SAME, AND TERMINAL DUK SAN NEOLUX CO LTD (KR) 2016-02-17 EP disclosed
US-9233923-B2 Organic compounds for organic electronic devices and terminals DUK SAN NEOLUX CO., LTD. (KR) 2016-01-12 US disclosed
WO-2012050371-A1 NOVEL COMPOUNDS FOR ORGANIC ELECTRONIC MATERIAL AND ORGANIC ELECTROLUMINESCENT DEVICE USING THE SAME ROHM AND HAAS ELECTRONIC MATERIALS KOREA LTD. (KR) 2012-04-19 WO disclosed
WO-2012050347-A1 NOVEL COMPOUNDS FOR ORGANIC ELECTRONIC MATERIAL AND ORGANIC ELECTROLUMINESCENT DEVICE USING THE SAME ROHM AND HAAS ELECTRONIC MATERIALS KOREA LTD. (KR) 2012-04-19 WO disclosed
WO-2012026780-A1 NOVEL ORGANIC ELECTROLUMINESCENT COMPOUNDS AND ORGANIC ELECTROLUMINESCENT DEVICE USING THE SAME ROHM AND HAAS ELECTRONIC MATERIALS KOREA LTD. (KR) 2012-03-01 WO disclosed
US-20120018717-A1 ORGANIC ELECTRONIC DEVICE, COMPOUNDS FOR SAME, AND TERMINAL DUKSAN HIGH METAL CO., LTD. (KR) 2012-01-26 US disclosed
US-20120018717-A1 ORGANIC ELECTRONIC DEVICE, COMPOUNDS FOR SAME, AND TERMINAL DUKSAN HIGH METAL CO., LTD. (KR) 2012-01-26 US disclosed
CN-102153503-A Carbazole-fluorene compounds and synthesis method thereof INST PETROCHEMISTRY HEILONGJIANG ACADEMY OF SCIENCES 2011-08-17 CN disclosed
CN-102153503-A Carbazole-fluorene compounds and synthesis method thereof INST PETROCHEMISTRY HEILONGJIANG ACADEMY OF SCIENCES 2011-08-17 CN disclosed
WO-2011010844-A1 NOVEL ORGANIC ELECTROLUMINESCENT COMPOUNDS AND ORGANIC ELECTROLUMINESCENT DEVICE USING THE SAME ROHM AND HAAS ELECTRONIC MATERIALS KOREA LTD. (KR) 2011-01-27 WO disclosed
WO-2011000455-A1 MATERIALS FOR ORGANIC ELECTROLUMINESCENCE DEVICES MERCK PATENT GMBH (DE) 2011-01-06 WO disclosed
WO-2011000455-A1 MATERIALS FOR ORGANIC ELECTROLUMINESCENCE DEVICES MERCK PATENT GMBH (DE) 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 (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-20170107217-A1 HETEROCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE USING SAME CRY1, CRY2, CYBA ALDH1A1 1221/4885TDP1 3485/4885ADORA1 3731/4885
US-20160204357-A1 POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE USING THE SAME NOTUM, ORC3, PPOX ALDH1A1 277/4885TDP1 2237/4885ADORA1 3556/4885
US-20170317295-A1 NITROGEN-CONTAINING POLYCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING ELEMENT USING SAME NPM1, PER2, CRY2 ALDH1A1 2785/4885TDP1 3185/4885ADORA1 3994/4885
US-20120018717-A1 ORGANIC ELECTRONIC DEVICE, COMPOUNDS FOR SAME, AND TERMINAL OR10J3, OR51E2, ESR1 ALDH1A1 600/4885TDP1 430/4885ADORA1 3055/4885

“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.