SCHEMBL1310286

SCHEMBL1310286

O=[N+]([O-])c1ccc(CCCCOCCCCCCBr)cc1

nearest known ligand 0.51

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 7/20 0.51
EPHX1 P07099 1/20 0.49
TSHR P16473 1/20 0.47
KCNJ1 P48048 2/20 0.46
SIRT2 Q8IXJ6 1/20 0.43
IDO1 P14902 1/20 0.42
LOXL2 Q9Y4K0 1/20 0.42
CHRM2 P08172 1/20 0.42
SIGMAR1 Q99720 1/20 0.42
MAPT P10636 1/20 0.41
KMT2A Q03164 1/20 0.41

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
SCHEMBL1312040 0.94 TSHR (0.47) KCNH2EPHX1TSHRKCNJ1SIRT2
SCHEMBL9762640 0.92 TSHR (0.49) KCNH2EPHX1TSHRKCNJ1SIRT2
SCHEMBL8727026 0.92 TSHR (0.55) KCNH2EPHX1TSHRKCNJ1IDO1
SCHEMBL11308396 0.92 TSHR (0.55) KCNH2EPHX1TSHRKCNJ1IDO1
SCHEMBL9165352 0.92 TSHR (0.55) KCNH2EPHX1TSHRKCNJ1IDO1
SCHEMBL7943874 0.91 KCNH2 (0.59) KCNH2TSHRKCNJ1SIRT2IDO1
SCHEMBL1312325 0.89 TSHR (0.58) KCNH2TSHRKCNJ1SIRT2IDO1
SCHEMBL10346573 0.88 TSHR (0.60) KCNH2EPHX1TSHRKCNJ1SIRT2
SCHEMBL378396 0.85 TSHR (0.58) KCNH2EPHX1TSHRKCNJ1IDO1
SCHEMBL19929796 0.85 KCNH2 (0.66) KCNH2EPHX1TSHRKCNJ1CHRM2

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 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8450490-B2 Bi-functional pyrazolopyridine compounds GILEAD SCIENCES, INC. (US) 2013-05-28 US disclosed
US-8450490-B2 Bi-functional pyrazolopyridine compounds GILEAD SCIENCES, INC. (US) 2013-05-28 US disclosed
US-8450490-B2 Bi-functional pyrazolopyridine compounds GILEAD SCIENCES, INC. (US) 2013-05-28 US disclosed
EP-2569285-A1 BIFUNCTIONAL QUINOLINE DERIVATIVES Gilead Sciences, Inc. (US) 2013-03-20 EP disclosed
US-8394829-B2 Bi-functional quinoline analogs GILEAD SCIENCES, INC. (US) 2013-03-12 US disclosed
US-8394829-B2 Bi-functional quinoline analogs GILEAD SCIENCES, INC. (US) 2013-03-12 US disclosed
US-8394829-B2 Bi-functional quinoline analogs GILEAD SCIENCES, INC. (US) 2013-03-12 US disclosed
US-8367829-B2 Bi-functional pyrazolopyridine compounds GILEAD SCIENCES, INC. (US) 2013-02-05 US disclosed
US-8367829-B2 Bi-functional pyrazolopyridine compounds GILEAD SCIENCES, INC. (US) 2013-02-05 US disclosed
US-8367829-B2 Bi-functional pyrazolopyridine compounds GILEAD SCIENCES, INC. (US) 2013-02-05 US disclosed
US-20110275623-A1 BI-FUNCTIONAL PYRAZOLOPYRIDINE COMPOUNDS GILEAD SCIENCES, INC. (US) 2011-11-10 US disclosed
US-20070249630-A1 Phenethanolamine derivatives for treatment of respiratory diseases GLAXO GROUP LIMITED (GB) 2007-10-25 US disclosed
US-20050209338-A1 Phenethanolamine derivatives for treatment of respiratory diseases GLAXO GROUP LIMITED (GB) 2005-09-22 US disclosed
US-4990505-A Treating asthma, bronchitis; adrenergic stimulants GLAXO GROUP LIMITED (GB) 1991-02-05 US disclosed
US-4853381-A Ethanolamine compounds GLAXO GROUP LIMITED (GB) 1989-08-01 US disclosed
US-4853382-A TREATING ASTHMA AND BRONCHITIS GLAXO GROUP LIMITED (GB) 1989-08-01 US disclosed
EP-0178919-B1 AMINOPHENOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1988-12-21 EP disclosed
US-4730008-A STIMULANT FOR BETA-ADRENORECEPTORS GLAXO GROUP LIMITED (GB) 1988-03-08 US disclosed
EP-0223410-A2 Ethanolamine Derivatives GLAXO GROUP LIMITED (GB) 1987-05-27 EP disclosed
EP-0178919-A2 Aminophenol derivatives GLAXO GROUP LIMITED (GB) 1986-04-23 EP 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 (3 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-20050209338-A1 Phenethanolamine derivatives for treatment of respiratory diseases PHOSPHO1, PNMT, PEBP1 KCNH2 586/4885EPHX1 64/4885TSHR 3793/4885
US-20110275623-A1 BI-FUNCTIONAL PYRAZOLOPYRIDINE COMPOUNDS BDKRB2, BDKRB1, P2RX7 KCNH2 159/4885EPHX1 186/4885TSHR 2224/4885
US-20070249630-A1 Phenethanolamine derivatives for treatment of respiratory diseases PHOSPHO1, PNMT, PEBP1 KCNH2 586/4885EPHX1 64/4885TSHR 3793/4885

“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.