SCHEMBL6925938

SCHEMBL6925938

O=[N+]([O-])c1ccc2c(c1)OCC(CCl)O2

nearest known ligand 0.51

Predicted protein targets (top 14)

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 0.40
CA1 P00915 1/20 0.40
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 4/20 0.39
PKM P14618 1/20 0.38
ALDH1A1 P00352 1/20 0.38
SMN1; SMN2 Q16637 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
SCHEMBL6070253 0.94 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL16715355 0.86 CHRNB4 (0.54) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL5846431 0.86 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL1011265 0.86 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL1011267 0.86 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL5582594 0.82 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL5937030 0.82 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ANPC1
SCHEMBL28607236 0.82 CHRNB4 (0.48) CHRNB4CHRNA3MEN1KMT2ACA2
SCHEMBL5582817 0.80 ADRA2A (0.58) CHRNB4CHRNA3MEN1KMT2AALDH1A1
SCHEMBL3033668 0.80 CHRNB4 (0.51) CHRNB4CHRNA3MEN1KMT2ANPC1

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
EP-1001766-B1 COMPOUNDS FOR THE TREATMENT OF CCR5-MEDIATED DISEASES SMITHKLINE BEECHAM CORP (US) 2003-04-09 EP disclosed
US-6515027-B1 Ligands, agonists or antagonists, of the CC chemokine receptor CC-CKR5 SMITHKLINE BEECHAM CORP. 2003-02-04 US disclosed
EP-1001766-A4 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORP (US) 2001-04-04 EP disclosed
CN-1261795-A Compounds and methods SMITHKLINE BEECHAM CORP (US) 2000-08-02 CN disclosed
EP-1001766-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2000-05-24 EP disclosed
WO-1999001127-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1999-01-14 WO disclosed