SCHEMBL5846431

SCHEMBL5846431

O=[N+]([O-])c1ccc2c(c1)OC[C@H](CBr)O2

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CHRNB4 P30926 4/20 0.51
CHRNA3 P32297 4/20 0.51
MEN1 O00255 5/20 0.48
KMT2A Q03164 5/20 0.48
CA2 P00918 3/20 0.43
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40
MAPT P10636 5/20 0.39
PKM P14618 1/20 0.38
ALDH1A1 P00352 2/20 0.38
CYP3A4 P08684 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
CA1 P00915 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
LMNA P02545 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
SCHEMBL5845776 0.94 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL1011265 0.86 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL16715355 0.86 CHRNB4 (0.54) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL6925938 0.86 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL1011267 0.86 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL28607236 0.82 CHRNB4 (0.48) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL5937030 0.82 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL5582594 0.82 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL5582817 0.80 ADRA2A (0.58) CHRNB4CHRNA3MEN1KMT2AALDH1A1
SCHEMBL6070253 0.80 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ACA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7041683-B2 Antidepressant azaheterocyclylmethyl derivatives of 2,3-dihydro-1, 4-benzodiozan WYETH (US) 2006-05-09 US disclosed
EP-1381600-A1 ANTIDEPRESSANT AZAHETEROCYCLYLMETHYL DERIVATIVES OF 2,3-DIHYDRO-1,4-BENZODIOXAN Wyeth, A Corporation of the State of Delaware (US) 2004-01-21 EP disclosed
US-20030236241-A1 Antidepressant azaheterocyclylmethyl derivatives of 2,3-dihydro-1,4-benzodioxan WYETH 2003-12-25 US disclosed
US-6559169-B2 For therapy of depression, anxiety, panic disorder, post-traumatic stress disorder, premenstrual dysphoric disorder attention deficit disorder,obsessive compulsive disorder, obesity, eating disorders, sexual dysfunction WYETH 2003-05-06 US disclosed
US-20020193400-A1 Antidepressant azaheterocyclylmethyl derivatives of 2,3-dihydro-1,4-benzodioxan WYETH (US) 2002-12-19 US disclosed
WO-2002085896-A1 ANTIDEPRESSANT AZAHETEROCYCLYLMETHYL DERIVATIVES OF 2,3-DIHYDRO-1,4-BENZODIOXAN WYETH (US) 2002-10-31 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-20020193400-A1 Antidepressant azaheterocyclylmethyl derivatives of 2,3-dihydro-1,4-benzodioxan OPRD1, DRD1, DRD2 CHRNB4 319/4885CHRNA3 156/4885MEN1 2961/4885
US-20030236241-A1 Antidepressant azaheterocyclylmethyl derivatives of 2,3-dihydro-1,4-benzodioxan OPRD1, DRD1, DRD2 CHRNB4 319/4885CHRNA3 156/4885MEN1 2961/4885

“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.