SCHEMBL743662

SCHEMBL743662

O=[N+]([O-])c1c[c]c([N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.45
CYP19A1 P11511 1/20 0.44
ALDH1A1 P00352 6/20 0.44
GPR35 Q9HC97 6/20 0.44
TSHR P16473 3/20 0.44
HPGD P15428 2/20 0.44
MAPK1 P28482 2/20 0.44
HIF1A Q16665 2/20 0.44
KMT2A Q03164 2/20 0.44
TP53 P04637 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
KDM4E B2RXH2 1/20 0.44
MEN1 O00255 1/20 0.44
TTR P02766 1/20 0.44
CYP1A2 P05177 1/20 0.44
MAPT P10636 1/20 0.44
CYP2C9 P11712 1/20 0.44
ALOX15 P16050 1/20 0.44
ALOX12 P18054 1/20 0.44
RECQL P46063 1/20 0.44

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
SCHEMBL7622579 0.77 ALDH1A1 (0.52) TDP1CYP19A1ALDH1A1GPR35TSHR
SCHEMBL7237793 0.77 ALDH1A1 (0.48) TDP1ALDH1A1GPR35TSHRHPGD
SCHEMBL3886849 0.77 TDP1 (0.53) TDP1ALDH1A1GPR35TSHRHPGD
SCHEMBL29105507 0.77 GPR35 (0.48) TDP1ALDH1A1GPR35TSHRHPGD
SCHEMBL6045077 0.77 GPR35 (0.52) TDP1ALDH1A1GPR35TSHRHPGD
SCHEMBL7411054 0.72 ALDH1A1 (0.41) TDP1ALDH1A1GPR35TSHRHPGD
SCHEMBL76146 0.71 CYP19A1 (0.57) TDP1CYP19A1ALDH1A1TSHRKMT2A
SCHEMBL743995 0.70 TSHR (0.39) TDP1ALDH1A1GPR35TSHRHSD17B10
SCHEMBL212845 0.69 CYP19A1 (0.81) TDP1CYP19A1ALDH1A1GPR35TSHR
SCHEMBL2822069 0.69 ALDH1A1 (0.58) TDP1CYP19A1ALDH1A1GPR35TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2190466-A2 TISSUE-NONSPECIFIC ALKALINE PHOSPHATASE (TNAP) ACTIVATORS AND USES THEREOF Burnham Institute for Medical Research (US) 2010-06-02 EP claimed
WO-2009042294-A2 TISSUE-NONSPECIFIC ALKALINE PHOSPHATASE (TNAP) ACTIVATORS AND USES THEREOF BURNHAM INSTITUTE FOR MEDICAL RESEARCH (US) 2009-04-02 WO claimed
US-20090053192-A1 TISSUE-NONSPECIFIC ALKALINE PHOSPHATASE (TNAP) ACTIVATORS AND USES THEREOF BURNHAM INSTITUTE FOR MEDICAL RESEARCH (US) 2009-02-26 US claimed
US-7402589-B2 Tri-substituted ureas as cytokine inhibitors THE PROCTER & GAMBLE COMPANY (US) 2008-07-22 US claimed
EP-1737830-A1 TRI-SUBSTITUTED UREAS AS CYTOKINE INHIBITORS The Procter and Gamble Company (US) 2007-01-03 EP claimed
WO-2005105757-A1 TRI-SUBSTITUTED UREAS AS CYTOKINE INHIBITORS THE PROCTER & GAMBLE COMPANY (US) 2005-11-10 WO claimed
US-20050245555-A1 Tri-substituted ureas as cytokine inhibitors THE PROCTER & GAMBLE COMPANY (US) 2005-11-03 US claimed
CN-102010475-B Photopolymerization initiator and photosensitive composition NIPPON STEEL & SUMIKIN CHEM CO 2015-05-20 CN disclosed
CN-102438452-B Compounds and compositions comprising CDK inhibitors and methods for treating cancer UNIV GEORGIA STATE RES FOUND 2015-02-25 CN disclosed
US-8466177-B2 Treating and preventing viral infections THE UAB RESEARCH FOUNDATION (US) 2013-06-18 US disclosed
US-20120121692-A1 COMPOUNDS AND COMPOSITIONS COMPRISING CDK INHIBITORS AND METHODS FOR TREATING CANCER SHANDONG UNIVERSITY (CN) 2012-05-17 US disclosed
CN-102438452-A Compounds and compositions comprising cdk inhibitors and methods for the treatment of cancer UNIV GEORGIA STATE RES FOUND 2012-05-02 CN disclosed
EP-2429292-A1 COMPOUNDS AND COMPOSITIONS COMPRISING CDK INHIBITORS AND METHODS FOR THE TREATMENT OF CANCER Georgia State University Research Foundation, Inc. (US) 2012-03-21 EP disclosed
WO-2005105757-A1 TRI-SUBSTITUTED UREAS AS CYTOKINE INHIBITORS THE PROCTER & GAMBLE COMPANY (US) 2005-11-10 WO disclosed
US-20050245555-A1 Tri-substituted ureas as cytokine inhibitors THE PROCTER & GAMBLE COMPANY (US) 2005-11-03 US disclosed
US-20040142952-A1 Triazoloquinazoline and pyrazolotriazolopyrimidine derivatives, medicinal compositions, adenosine a3 receptor affinity agents, ocular tension lowering agents, preparations for preventing and treating glaucoma and method of lowering ocular tension OTSUKA PHARMACEUTICAL FACTORY, INC. (JP) 2004-07-22 US disclosed
EP-1364953-A1 TRIAZOLOQUINAZOLINE AND PYRAZOLOTRIAZOLOPYRIMIDINE DERIVATIVES, MEDICINAL COMPOSITIONS, ADENOSINE A3 RECEPTOR AFFINITY AGENTS, OCULAR TENSION LOWERING AGENTS, PREPARATIONS FOR PREVENTING AND TREATING GLAUCOMA AND METHOD OF LOWERING OCULAR TENSION OTSUKA PHARMACEUTICAL FACTORY, INC. (JP) 2003-11-26 EP disclosed
EP-1069126-B1 TRIAZOLOPURINE DERIVATIVES, MEDICINAL COMPOSITION CONTAINING THE DERIVATIVES, ADENOSINE A3 RECEPTOR COMPATIBILIZING AGENT, AND ASTHMATIC REMEDY OTSUKA PHARMA CO LTD (JP) 2003-05-28 EP disclosed
US-6288070-B1 Triazolopurine derivatives, medicinal composition containing the derivatives, adenosine A3 receptor compatibilizing agent, and asthmatic remedy OTSUKA PHARMACEUTICAL FACTORY, INC. (JP) 2001-09-11 US disclosed
EP-1069126-A1 TRIAZOLOPURINE DERIVATIVES, MEDICINAL COMPOSITION CONTAINING THE DERIVATIVES, ADENOSINE A3 RECEPTOR COMPATIBILIZING AGENT, AND ASTHMATIC REMEDY OTSUKA PHARMACEUTICAL FACTORY, INC. (JP) 2001-01-17 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 (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-20050245555-A1 Tri-substituted ureas as cytokine inhibitors IL1B, IL1A, IL6 TDP1 1413/4885CYP19A1 3311/4885ALDH1A1 455/4885
US-20040142952-A1 Triazoloquinazoline and pyrazolotriazolopyrimidine derivatives, medicinal compositions, adenosine a3 receptor affinity agents, ocular tension lowering agents, preparations for preventing and treating glaucoma and method of lowering ocular tension ADORA3, ADORA1, ADORA2A TDP1 302/4885CYP19A1 1808/4885ALDH1A1 695/4885
US-20120121692-A1 COMPOUNDS AND COMPOSITIONS COMPRISING CDK INHIBITORS AND METHODS FOR TREATING CANCER CDK6, CDK5, CDK4 TDP1 469/4885CYP19A1 1981/4885ALDH1A1 2643/4885
US-20090053192-A1 TISSUE-NONSPECIFIC ALKALINE PHOSPHATASE (TNAP) ACTIVATORS AND USES THEREOF ALPL, ALPP, ACP3 TDP1 1328/4885CYP19A1 3122/4885ALDH1A1 3056/4885

“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.