SCHEMBL1817832

SCHEMBL1817832

N#CCc1cc([N+](=O)[O-])ccc1Br

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.47
HPGD P15428 1/20 0.47
VCAM1 P19320 2/20 0.42
PTPRC P08575 3/20 0.41
S100A4 P26447 2/20 0.41
BCHE P06276 1/20 0.40
ACHE P22303 1/20 0.40
CES1 P23141 1/20 0.40
TDP1 Q9NUW8 3/20 0.40
CYP3A4 P08684 1/20 0.40
GAA P10253 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
LMNA P02545 2/20 0.38
TSHR P16473 2/20 0.38
CA2 P00918 2/20 0.38
CA5A P35218 2/20 0.38
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA3 P07451 1/20 0.38
CA4 P22748 1/20 0.38

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
SCHEMBL30648694 1.00 ALDH1A1 (0.47) ALDH1A1HPGDVCAM1PTPRCS100A4
SCHEMBL30468489 0.87 ALDH1A1 (0.47) ALDH1A1HPGDVCAM1PTPRCS100A4
SCHEMBL2385989 0.87 ALDH1A1 (0.47) ALDH1A1HPGDVCAM1PTPRCS100A4
SCHEMBL31156760 0.80 ALDH1A1 (0.51) ALDH1A1HPGDVCAM1TDP1GAA
SCHEMBL3999119 0.80 ALDH1A1 (0.51) ALDH1A1HPGDVCAM1TDP1GAA
SCHEMBL7880816 0.80 ALDH1A1 (0.47) ALDH1A1HPGDVCAM1ACHETDP1
SCHEMBL2816017 0.80 VCAM1 (0.58) ALDH1A1HPGDVCAM1TDP1LMNA
SCHEMBL18041455 0.80 ALDH1A1 (0.51) ALDH1A1HPGDVCAM1TDP1GAA
SCHEMBL4612729 0.80 VCAM1 (0.54) ALDH1A1HPGDVCAM1GAAL3MBTL1
SCHEMBL502340 0.80 ALDH1A1 (0.55) ALDH1A1HPGDVCAM1ACHETDP1

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
CN-117466897-A Highly selective FGFR2 inhibitors 深圳福沃药业有限公司 2024-01-30 CN disclosed
US-20240025922-A1 TETRAHYDROPYRIDO[3,4-d]PYRIMIDINES AS HPK1 INHIBITORS MERCK HEALTHCARE KGAA (DE) 2024-01-25 US disclosed
WO-2023220541-A1 TETRAHYDROPYRIDO[3,4-D]PYRIMIDINES COMPOUNDS AS HPK1 INHIBITORS MERCK PATENT GMBH (DE) 2023-11-16 WO disclosed
US-8461134-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2013-06-11 US disclosed
US-20110172187-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2011-07-14 US disclosed
WO-2011060196-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2011-05-19 WO disclosed
EP-0701554-B1 NOVEL COMPOUNDS HAVING A BENZISOSELEN-AZOLINE AND -AZINE STRUCTURE, METHOD FOR PREPARING SAME AND THERAPEUTIC USES THEREOF OXIS ISLE OF MAN LTD (GB) 2001-06-27 EP disclosed
US-6093532-A USING ADAPTED STORAGE MEDIUM WHICH SUPPLIES SELENIUM FOR GLUTATHIONE PEROXIDASE, A CRYOPROTECTIVE AND ANTIOXIDANT ENZYME OXIS ISLE OF MAN, LIMITED (US) 2000-07-25 US disclosed
US-5968920-A INCREASE GLUTATHIONE PEROXIDASE ACTIVITY FOR REDUCING LEVELS OF PEROXIDES IN CELLS OR TISSUES OXIS ISLE OF MAN, LIMITED (US) 1999-10-19 US disclosed
EP-0701554-A1 NOVEL COMPOUNDS HAVING A BENZISOSELEN-AZOLINE AND -AZINE STRUCTURE, METHOD FOR PREPARING SAME AND THERAPEUTIC USES THEREOF OXIS INTERNATIONAL S.A. (FR) 1996-03-20 EP disclosed
WO-1995027706-A1 NOVEL COMPOUNDS HAVING A BENZISOSELEN-AZOLINE AND -AZINE STRUCTURE, METHOD FOR PREPARING SAME AND THERAPEUTIC USES THEREOF OXIS INTERNATIONAL S.A. (FR) 1995-10-19 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-20110172187-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BCL6, BTD ALDH1A1 4190/4885HPGD 4100/4885VCAM1 1484/4885
US-20240025922-A1 TETRAHYDROPYRIDO[3,4-d]PYRIMIDINES AS HPK1 INHIBITORS PDXK, DTYMK, HIPK1 ALDH1A1 3576/4885HPGD 340/4885VCAM1 3394/4885

“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.