SCHEMBL1220104

SCHEMBL1220104

O=[N+]([O-])c1ccc(-c2cc(CCl)on2)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.52
CA9 Q16790 2/20 0.52
CXCR1 P25024 1/20 0.49
NOTUM Q6P988 4/20 0.45
MAPT P10636 5/20 0.43
NPC1 O15118 3/20 0.43
RAB9A P51151 3/20 0.43
HTT P42858 4/20 0.43
SMN1; SMN2 Q16637 4/20 0.43
ALDH1A1 P00352 2/20 0.43
JAK2 O60674 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
POLB P06746 3/20 0.43

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
SCHEMBL189588 0.85 NOTUM (0.60) CA12CA9CXCR1NOTUMMAPT
SCHEMBL2920882 0.85 NOTUM (0.60) CA12CA9CXCR1NOTUMMAPT
SCHEMBL27872202 0.82 CA12 (0.50) CA12CA9CXCR1NOTUMMAPT
SCHEMBL17978447 0.80 CA12 (0.48) CA12CA9CXCR1MAPTNPC1
SCHEMBL19403807 0.78 CXCR1 (0.50) CA12CA9CXCR1MAPTNPC1
SCHEMBL1221536 0.77 NOTUM (0.53) NOTUMMAPTNPC1RAB9AHTT
SCHEMBL541967 0.77 NOTUM (0.72) NOTUMMAPTNPC1RAB9AHTT
SCHEMBL3459689 0.76 CXCR1 (0.49) CA12CA9CXCR1MAPTNPC1
SCHEMBL16549592 0.76 RAB9A (0.54) CA12CA9CXCR1MAPTNPC1
SCHEMBL29282823 0.76 POLB (0.43) MAPTNPC1RAB9AHTTSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110044943-A1 Anti-Viral Compounds, Compositions, And Methods Of Use GLAXOSMITHKLINE LLC 2011-02-24 US disclosed
WO-2010081145-A1 ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE GLAXOSMITHKLINE LLC (US) 2010-07-15 WO disclosed
EP-2178877-A1 ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE GlaxoSmithKline LLC (US) 2010-04-28 EP disclosed
US-20100029655-A1 Processes For The Preparation Of Anti-Viral Compounds And Compositions Containing Them LEIVERS MARTIN ROBERT 2010-02-04 US disclosed
WO-2010006096-A1 PROCESSES FOR THE PREPARATION OF ANTI-VIRAL COMPOUNDS AND COMPOSITIONS CONTAINING THEM SMITHKLINE BEECHAM CORPORATION (US) 2010-01-14 WO disclosed
US-20090197880-A1 ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE GENELABS TECHNOLOGIES, INC. 2009-08-06 US disclosed
US-20090074717-A1 Anti-viral compounds, compositions, and methods of use GLAXOSMITHKLINE LLC 2009-03-19 US disclosed
WO-2009011787-A1 ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE GENELABS TECHNOLOGIES, INC. (US) 2009-01-22 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-20090074717-A1 Anti-viral compounds, compositions, and methods of use HAVCR2, SARS1, RPL35 CA12 417/4885CA9 871/4885CXCR1 2044/4885
US-20110044943-A1 Anti-Viral Compounds, Compositions, And Methods Of Use HAVCR2, SARS1, RPL35 CA12 417/4885CA9 871/4885CXCR1 2044/4885
US-20090197880-A1 ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE HAVCR2, SARS1, RPL35 CA12 417/4885CA9 871/4885CXCR1 2044/4885
US-20100029655-A1 Processes For The Preparation Of Anti-Viral Compounds And Compositions Containing Them RPL35, HAVCR2, RPL5 CA12 2137/4885CA9 2638/4885CXCR1 3725/4885

“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.