SCHEMBL481941

SCHEMBL481941

C[C@H](Nc1cc(Br)ncc1[N+](=O)[O-])c1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.57
CRHR2 Q13324 1/20 0.57
ALDH1A1 P00352 8/20 0.54
HTT P42858 2/20 0.54
GAA P10253 1/20 0.54
MAPT P10636 8/20 0.53
HTR6 P50406 1/20 0.51
HPGD P15428 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
POLB P06746 4/20 0.48
TP53 P04637 1/20 0.48
KMT2A Q03164 2/20 0.47
KDM4E B2RXH2 2/20 0.47
ASPH Q12797 1/20 0.47
RIOX2 Q8IUF8 1/20 0.47
KDM8 Q8N371 1/20 0.47
NPSR1 Q6W5P4 2/20 0.47
RECQL P46063 1/20 0.47
MAPK1 P28482 2/20 0.45

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
SCHEMBL482005 1.00 CRHBP (0.57) CRHBPCRHR2ALDH1A1HTTGAA
SCHEMBL25217426 0.85 CRHBP (0.57) CRHBPCRHR2ALDH1A1HTTGAA
SCHEMBL23728848 0.85 CRHBP (0.57) CRHBPCRHR2ALDH1A1HTTGAA
SCHEMBL15740573 0.82 MAPT (0.46) CRHBPCRHR2ALDH1A1HTTGAA
SCHEMBL14247380 0.80 ALDH1A1 (0.62) CRHBPCRHR2ALDH1A1HTTGAA
SCHEMBL14247611 0.80 ALDH1A1 (0.62) CRHBPCRHR2ALDH1A1HTTGAA
SCHEMBL16756291 0.80 ALDH1A1 (0.62) CRHBPCRHR2ALDH1A1HTTGAA
SCHEMBL15740673 0.77 ALDH1A1 (0.40) ALDH1A1HTTGAAMAPTPOLB
SCHEMBL15749046 0.77 HCAR3 (0.50) ALDH1A1GAAMAPTHPGDSMN1; SMN2
SCHEMBL19013400 0.77 HCAR3 (0.50) ALDH1A1GAAMAPTHPGDSMN1; 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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2457913-B1 Heteroaryl compounds, compositions thereof, and methods of treatment therewith SIGNAL PHARM LLC (US) 2017-04-19 EP disclosed
EP-2090577-B1 Heteroaryl compounds, compositions thereof, and their use as protein kinase inhibitors SIGNAL PHARM LLC (US) 2017-04-05 EP disclosed
US-8372976-B2 Methods of treatment comprising the administration of heteroaryl compounds SIGNAL PHARMACEUTICALS, LLC (US) 2013-02-12 US disclosed
EP-2457913-A2 Heteroaryl compounds, compositions thereof, and methods of treatment therewith Signal Pharmaceuticals LLC (US) 2012-05-30 EP disclosed
EP-2078016-B1 HETEROARYL COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH SIGNAL PHARM LLC (US) 2012-02-01 EP disclosed
US-20110245245-A1 METHODS OF TREATMENT COMPRISING THE ADMINISTRATION OF HETEROARYL COMPOUNDS SIGNAL PHARMACEUTICALS, LLC 2011-10-06 US disclosed
US-7981893-B2 Heteroaryl compounds, compositions thereof, and methods of treatment therewith SIGNAL PHARMACEUTICALS, LLC (US) 2011-07-19 US disclosed
EP-2090577-A2 Heteroaryl compounds, compositions thereof, and their use as protein kinase inhibitors Signal Pharmaceuticals LLC (US) 2009-08-19 EP disclosed
EP-2078016-A2 HETEROARYL COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH Signal Pharmaceuticals LLC (US) 2009-07-15 EP disclosed
US-20090023724-A1 Heteroaryl compounds, compositions thereof, and methods of treatment therewith SIGNAL PHARMACEUTICALS, LLC 2009-01-22 US disclosed
WO-2008051493-A2 HETEROARYL COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE AS PROTEIN KINASE INHIBITORS SIGNAL PHARMACEUTICALS, LLC (US) 2008-05-02 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 (2 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-20110245245-A1 METHODS OF TREATMENT COMPRISING THE ADMINISTRATION OF HETEROARYL COMPOUNDS JAK2, GLS2, NFKBIA CRHBP 4063/4885CRHR2 2552/4885ALDH1A1 2178/4885
US-20090023724-A1 Heteroaryl compounds, compositions thereof, and methods of treatment therewith JAK2, PHKG1, PHKG2 CRHBP 4491/4885CRHR2 3613/4885ALDH1A1 1934/4885

“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.