SCHEMBL5708183

SCHEMBL5708183

C=CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.52
ALOX5 P09917 7/20 0.49
CYP3A4 P08684 2/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
PTPN2 P17706 1/20 0.47
PTPN1 P18031 1/20 0.47
PTPN6 P29350 1/20 0.47
PTPN11 Q06124 1/20 0.47
PTGES O14684 1/20 0.43
SNCA P37840 1/20 0.42
KDM4E B2RXH2 1/20 0.42
GAA P10253 1/20 0.42
TDP1 Q9NUW8 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
SCHEMBL5099713 0.97 NPC1 (0.52) NPC1ALOX5CYP3A4SMN1; SMN2PTPN2
SCHEMBL4657758 0.91 NPC1 (0.48) NPC1ALOX5CYP3A4SMN1; SMN2PTPN2
SCHEMBL5102101 0.90 NPC1 (0.53) NPC1ALOX5CYP3A4SMN1; SMN2PTPN2
SCHEMBL5108117 0.90 GAA (0.53) NPC1SMN1; SMN2GAA
SCHEMBL5101716 0.90 NPC1 (0.47) NPC1ALOX5CYP3A4SMN1; SMN2PTPN2
SCHEMBL5098512 0.90 CYP3A4 (0.57) NPC1ALOX5CYP3A4SMN1; SMN2PTPN2
SCHEMBL2530050 0.89 NPC1 (0.46) NPC1ALOX5CYP3A4SMN1; SMN2PTPN2
SCHEMBL5095212 0.87 NPC1 (0.48) NPC1ALOX5SMN1; SMN2GAA
SCHEMBL5095192 0.86 NPC1 (0.44) NPC1ALOX5CYP3A4
SCHEMBL5102097 0.86 NPC1 (0.47) NPC1ALOX5CYP3A4SMN1; SMN2PTPN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130190504-A1 Functionalized Polymers Using Protected Thiols CALIFORNIA INSTITUTE OF TECHNOLOGY 2013-07-25 US disclosed
US-20130190504-A1 Functionalized Polymers Using Protected Thiols CALIFORNIA INSTITUTE OF TECHNOLOGY 2013-07-25 US disclosed
US-8283438-B2 Functionalized polymers using protected thiols CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2012-10-09 US disclosed
US-8283438-B2 Functionalized polymers using protected thiols CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2012-10-09 US disclosed
US-20110077407-A1 Functionalized Polymers Using Protected Thiols CALIFORNIA INSTITUTE OF TECHNOLOGY 2011-03-31 US disclosed
US-20110077407-A1 Functionalized Polymers Using Protected Thiols CALIFORNIA INSTITUTE OF TECHNOLOGY 2011-03-31 US disclosed
US-7847019-B2 Functionalized polymers using protected thiols CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2010-12-07 US disclosed
US-7847019-B2 Functionalized polymers using protected thiols CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2010-12-07 US disclosed
US-20090176941-A1 Functionalized Polymers Using Protected Thiols CALIFORNIA INSTITUTE OF TECHNOLOGY 2009-07-09 US disclosed
US-20090176941-A1 Functionalized Polymers Using Protected Thiols CALIFORNIA INSTITUTE OF TECHNOLOGY 2009-07-09 US disclosed
WO-2009052148-A1 FUNCTIONALIZED POLYMERS USING PROTECTED THIOLS CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2009-04-23 WO disclosed
EP-1419126-B1 FLUOROUS NUCLEOPHILIC SUBSTITUTION OF ALCOHOLS AND REAGENTS FOR USE THEREIN UNIV PITTSBURGH (US) 2006-11-02 EP disclosed
US-6806357-B1 REACTING THE ALCOHOL AND A NUCLEOPHILE WITH AN AZODICARBOXYLATE AND A PHOSPHINE. AT LEAST ONE OF THE AZODICARBOXYLATE AND THE PHOSPHINE INCLUDES AT LEAST ONE FLUOROUS TAG UNIVERSITY OF PITTSBURGH 2004-10-19 US disclosed
EP-1419126-A1 FLUOROUS NUCLEOPHILIC SUBSTITUTION OF ALCOHOLS AND REAGENTS FOR USE THEREIN UNIVERSITY OF PITTSBURGH (US) 2004-05-19 EP disclosed
WO-2003016246-A1 FLUOROUS NUCLEOPHILIC SUBSTITUTION OF ALCOHOLS AND REAGENTS FOR USE THEREIN UNIVERSITY OF PITTSBURGH (US) 2003-02-27 WO disclosed
US-5830976-A POLYAMIC ACID FROM BIPHENYLTETRACARBOXYLIC ACID AND (CYCLOHEXYLPHENOXY)ALKYL 3,5-DIAMINOBENZOATE, LIQUID CRYSTALS CHISSO CORPORATION (JP) 1998-11-03 US disclosed
US-5693379-A LIQUID CRYSTAL ALIGNMENT FILM CHISSO CORPORATION (JP) 1997-12-02 US disclosed
US-5043152-A Radiography GUERBET S.A. (FR) 1991-08-27 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 (3 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-20110077407-A1 Functionalized Polymers Using Protected Thiols TST, GNE, MGMT NPC1 4431/4885ALOX5 171/4885CYP3A4 1698/4885
US-20130190504-A1 Functionalized Polymers Using Protected Thiols TST, GNE, MGMT NPC1 4431/4885ALOX5 171/4885CYP3A4 1698/4885
US-20090176941-A1 Functionalized Polymers Using Protected Thiols TST, GNE, MGMT NPC1 4431/4885ALOX5 171/4885CYP3A4 1698/4885

“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.