SCHEMBL4888907

SCHEMBL4888907

Cc1cnc(N)cc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 2/20 0.52
NOS1 P29475 2/20 0.52
NOS2 P35228 2/20 0.52
TSHR P16473 4/20 0.52
ALDH1A1 P00352 4/20 0.52
CYP3A4 P08684 3/20 0.52
RECQL P46063 1/20 0.52
GAA P10253 1/20 0.45
GABRP O00591 1/20 0.42
GABRD O14764 1/20 0.42
GABRA1 P14867 1/20 0.42
GABRB1 P18505 1/20 0.42
GABRG2 P18507 1/20 0.42
GABRB3 P28472 1/20 0.42
GABRA5 P31644 1/20 0.42
GABRA3 P34903 1/20 0.42
GABRA2 P47869 1/20 0.42
GABRB2 P47870 1/20 0.42
GABRA4 P48169 1/20 0.42
GABRE P78334 1/20 0.42

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
SCHEMBL474593 0.85 NOS3 (0.52) NOS3NOS1NOS2TSHRALDH1A1
SCHEMBL29492839 0.85 NOS3 (0.52) NOS3NOS1NOS2TSHRALDH1A1
SCHEMBL8564866 0.82 EGFR (0.41) TSHRALDH1A1CYP3A4RECQLTDP1
SCHEMBL3360541 0.80 ALDH1A1 (0.46) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL2669593 0.77 TSHR (0.43) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL2914482 0.77 ALDH1A1 (0.47) TSHRALDH1A1CYP3A4TDP1MAPT
SCHEMBL31481315 0.77 GPR35 (0.47) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL16663608 0.77 ALDH1A1 (0.49) TSHRALDH1A1CYP3A4TDP1MAPT
SCHEMBL30749766 0.77 TSHR (0.43) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL13470589 0.77 CYP1A2 (0.47) TSHRALDH1A1CYP3A4RECQLGAA

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-9177773-B2 Systems and methods extending the laserspray ionization mass spectrometry concept from atmospheric pressure to vacuum WAYNE STATE UNIVERSITY (US) 2015-11-03 US disclosed
US-9177773-B2 Systems and methods extending the laserspray ionization mass spectrometry concept from atmospheric pressure to vacuum WAYNE STATE UNIVERSITY (US) 2015-11-03 US disclosed
US-20150053854-A1 SYSTEMS AND METHODS EXTENDING THE LASERSPRAY IONIZATION MASS SPECTROMETRY CONCEPT FROM ATMOSPHERIC PRESSURE TO VACUUM WAYNE STATE UNIVERSITY (US) 2015-02-26 US disclosed
US-20150053854-A1 SYSTEMS AND METHODS EXTENDING THE LASERSPRAY IONIZATION MASS SPECTROMETRY CONCEPT FROM ATMOSPHERIC PRESSURE TO VACUUM WAYNE STATE UNIVERSITY (US) 2015-02-26 US disclosed
US-8853621-B2 Systems and methods extending the laserspray ionization mass spectrometry concept from atmospheric pressure to vacuum WAYNE STATE UNIVERSITY (US) 2014-10-07 US disclosed
US-20140027631-A1 Systems and Methods Extending the Laserspray Ionization Mass Spectrometry Concept from Atmospheric Pressure to Vacuum WAYNE STATE UNIVERSITY (US) 2014-01-30 US disclosed
EP-1840122-B1 AMINOPYRIMIDINE COMPOUNDS AND THEIR SALTS, PROCESS FOR PREPARATION AND PHARMACEUTICAL USE THEREOF SUN PIAOYANG (CN) 2013-08-28 EP disclosed
US-8183242-B2 Aminopyrimidine compounds and their salts, process for preparation and pharmaceutical use thereof Sun, Piaoyang (CN) 2012-05-22 US disclosed
WO-2012058248-A2 SYSTEMS AND METHODS EXTENDING THE LASERSPRAY IONIZATION MASS SPECTROMETRY CONCEPT FROM ATMOSPHERIC PRESSURE TO VACUUM WAYNE STATE UNIVERSITY (US) 2012-05-03 WO disclosed
CN-1972917-B Aminopyrimidine compounds and their salts, process for preparation and pharmaceutical use thereof PIAOYANG SUN 2010-08-25 CN disclosed
US-20080312251-A1 Aminopyrimidine Compounds and Their Salts, Process for Preparation and Pharmaceutical Use Thereof JIANGSU HANSOH PHARMACEUTICAL GROUP CO., LTD. (CN) 2008-12-18 US disclosed
EP-1840122-A1 AMINOPYRIMIDINE COMPOUNDS AND THEIR SALTS, PROCESS FOR PREPARATION AND PHARMACEUTICAL USE THEREOF Sun, Piaoyang (CN) 2007-10-03 EP 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 (1 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-20080312251-A1 Aminopyrimidine Compounds and Their Salts, Process for Preparation and Pharmaceutical Use Thereof DPYD, PKN2, TYMP NOS3 2333/4885NOS1 1769/4885NOS2 1975/4885

“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.