SCHEMBL11996149

SCHEMBL11996149

[C-]#[N+]c1cccc(-c2ccccc2)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOA P21397 1/20 0.44
ALDH1A1 P00352 2/20 0.43
MGLL Q99685 3/20 0.40
HDAC8 Q9BY41 2/20 0.39
KMO O15229 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC2 Q92769 1/20 0.39
DHFR P00374 1/20 0.39
ALOX5 P09917 1/20 0.38
PRSS1 P07477 1/20 0.38
PRSS2 P07478 1/20 0.38
PRSS3 P35030 1/20 0.38
SLC6A2 P23975 1/20 0.37
SLC6A4 P31645 1/20 0.37
SLC6A3 Q01959 1/20 0.37
AGXT P21549 1/20 0.36
EGLN1 Q9GZT9 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2C9 P11712 1/20 0.36
HSD17B1 P14061 1/20 0.36

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
SCHEMBL12360633 0.83 DHFR (0.41) ALDH1A1DHFRSLC6A2SLC6A4SLC6A3
SCHEMBL9961917 0.80 ACHE (0.44) ALDH1A1DHFRMEN1KMT2A
SCHEMBL7529351 0.79 DHFR (0.34) DHFR
SCHEMBL92056 0.77 ALDH1A1 (0.50) ALDH1A1MGLLALOX5CYP3A4
SCHEMBL8500785 0.76 MAOA (0.44) MAOAALDH1A1MGLLHDAC8KMO
SCHEMBL244994 0.76
SCHEMBL9961912 0.76 RXRA (0.47) ALDH1A1HDAC8HDAC4HDAC2DHFR
Hydrochloric Acid SCHEMBL8497946 0.74 MAOA (0.43) MAOAALDH1A1MGLLHDAC8KMO
SCHEMBL12145555 0.74 CYP1A2 (0.43) ALDH1A1SLC6A2SLC6A4SLC6A3MEN1
SCHEMBL5589968 0.73 CA4 (0.35) ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9656986-B2 Compositions comprising TPGS-750-M MYCELL TECHNOLOGIES, LLC (US) 2017-05-23 US disclosed
US-9656985-B2 Surfactant-enabled transition metal-catalyzed chemistry MYCELL TECHNOLOGIES, LLC (US) 2017-05-23 US disclosed
US-9624193-B2 Cyclic azine derivatives, processes for producing these, and organic electroluminescent element containing these as component TOSOH CORPORATION (JP) 2017-04-18 US disclosed
US-20170073322-A1 Surfactant-Enabled Transition Metal-Catalyzed Chemistry MYCELL TECHNOLOGIES, LLC (US) 2017-03-16 US disclosed
US-20160347677-A1 Surfactant-Enabled Transition Metal-Catalyzed Chemistry MYCELL TECH LLC (US) 2016-12-01 US disclosed
US-20160340332-A1 Compositions Comprising TPGS-750-M MYCELL TECH LLC (US) 2016-11-24 US disclosed
US-9252368-B2 Cyclic azine compound having nitrogen-containing condensed aromatic group, method for producing same, and organic electroluminescent device comprising same as constituent component TOSOH CORPORATION (JP) 2016-02-02 US disclosed
US-9120773-B2 Cyclic azine derivatives, processes for producing these, and organic electroluminescent element containing these as component TOSOH CORPORATION (JP) 2015-09-01 US disclosed
US-20140330013-A1 CYCLIC AZINE COMPOUND HAVING NITROGEN-CONTAINING FUSED AROMATIC GROUP, METHOD FOR PRODUCING SAME, AND ORGANIC ELECTROLUMINESCENT ELEMENT COMPRISING SAME AS CONSTITUENT COMPONENT TOSOH CORPORATION (JP) 2014-11-06 US disclosed
US-8785665-B2 Surfactant-enabled transition metal-catalyzed chemistry MYCELL TECHNOLOGIES, LLC (US) 2014-07-22 US disclosed
US-20120214993-A1 CYCLIC AZINE DERIVATIVES, PROCESSES FOR PRODUCING THESE, AND ORGANIC ELECTROLUMINESCENT ELEMENT CONTAINING THESE AS COMPONENT SAGAMI CHEMICAL RESEARCH INSTITUTE, (JP) 2012-08-23 US disclosed
US-20110130562-A1 Surfactant-Enabled Transition Metal-Catalyzed Chemistry MyCell Holdings Limited 2011-06-02 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 (5 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-20160340332-A1 Compositions Comprising TPGS-750-M S100A10, S100A6, TPR MAOA 3830/4885ALDH1A1 4415/4885MGLL 2999/4885
US-20170073322-A1 Surfactant-Enabled Transition Metal-Catalyzed Chemistry SOD1, SMURF1, MUC1 MAOA 3840/4885ALDH1A1 3372/4885MGLL 342/4885
US-20110130562-A1 Surfactant-Enabled Transition Metal-Catalyzed Chemistry SOD1, SMURF1, MUC1 MAOA 3840/4885ALDH1A1 3372/4885MGLL 342/4885
US-20120214993-A1 CYCLIC AZINE DERIVATIVES, PROCESSES FOR PRODUCING THESE, AND ORGANIC ELECTROLUMINESCENT ELEMENT CONTAINING THESE AS COMPONENT CPNE4, EPB41, AZI2 MAOA 843/4885ALDH1A1 267/4885MGLL 3377/4885
US-20160347677-A1 Surfactant-Enabled Transition Metal-Catalyzed Chemistry SOD1, SMURF1, MUC1 MAOA 3840/4885ALDH1A1 3372/4885MGLL 342/4885

“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.