SCHEMBL101549

SCHEMBL101549

O=C(O)CCC(=O)c1ccc(Br)c([N+](=O)[O-])c1

nearest known ligand 0.64

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CASP6 P55212 1/20 0.46
MAPT P10636 3/20 0.44
GAA P10253 2/20 0.44
ALDH1A1 P00352 5/20 0.44
LMNA P02545 3/20 0.44
KMT2A Q03164 1/20 0.44
APEX1 P27695 1/20 0.43
TSHR P16473 2/20 0.43
NR4A2 P43354 1/20 0.43
CYP2D6 P10635 1/20 0.43
PKM P14618 1/20 0.43
CYP1A2 P05177 2/20 0.42
FFAR1 O14842 1/20 0.42
RAB9A P51151 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
HIF1A Q16665 1/20 0.42
HPGD P15428 1/20 0.42
CYP2C19 P33261 1/20 0.42
HSD17B10 Q99714 1/20 0.42

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
SCHEMBL99169 0.91 CASP6 (0.44) CASP6MAPTGAAALDH1A1LMNA
SCHEMBL11703945 0.83 TSHR (0.49) CASP6MAPTALDH1A1LMNAKMT2A
SCHEMBL6742322 0.83 GSK3B (0.57) CASP6MAPTGAAALDH1A1LMNA
SCHEMBL2875677 0.82 VCAM1 (0.64) MAPTALDH1A1LMNAKMT2ASMN1; SMN2
SCHEMBL7399156 0.82 ALDH1A1 (0.47) CASP6MAPTALDH1A1LMNAKMT2A
SCHEMBL15505486 0.82 TSHR (0.67) MAPTGAAALDH1A1KMT2ATSHR
SCHEMBL3143253 0.82 LMNA (0.67) CASP6MAPTALDH1A1LMNAKMT2A
SCHEMBL3143262 0.82 LMNA (0.67) CASP6MAPTALDH1A1LMNAKMT2A
SCHEMBL6746842 0.81 VCAM1 (0.46) CASP6MAPTGAAALDH1A1LMNA
SCHEMBL1185712 0.81 MAPT (0.49) CASP6MAPTGAAALDH1A1LMNA

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
US-9072734-B2 Quaternary ammonium salt compounds TEIJIN PHARMA LIMITED (JP) 2015-07-07 US disclosed
CN-102459231-A Quaternary ammonium salt compound TEIJIN PHARMA LTD 2012-05-16 CN disclosed
EP-2426121-A1 QUATERNARY AMMONIUM SALT COMPOUND Teijin Pharma Limited (JP) 2012-03-07 EP disclosed
US-20120046467-A1 QUATERNARY AMMONIUM SALT COMPOUNDS TEIJIN PHARMA LIMITED (JP) 2012-02-23 US disclosed
EP-0326307-B1 Novel pyridazinone derivatives and pharmaceutical preparations containing them KYOWA HAKKO KOGYO KK (JP) 1994-08-17 EP disclosed
US-5063227-A QUINAZOLINE-SUBSTITUTED PYRIDAZINONE DERIVATIVES HAVING CARDIOTONIC ACTIVITY KYOWA HAKKO KOGYO CO., LTD. (JP) 1991-11-05 US disclosed
EP-0326307-A2 Novel pyridazinone derivatives and pharmaceutical preparations containing them KYOWA HAKKO KOGYO CO., LTD. (JP) 1989-08-02 EP disclosed
EP-0001051-B1 DERIVATIVES OF BENZENESULFONAMIDE, METHOD FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM HOECHST AKTIENGESELLSCHAFT (DE) 1981-02-11 EP disclosed
US-4235918-A SALIDIURETICS, TREATMENT OF HYPERTONIC CONDITIONS HOECHST AKTIENGESELLSCHAFT (DE) 1980-11-25 US disclosed
EP-0001051-A2 Derivatives of benzenesulfonamide, method for their preparation and pharmaceutical compositions containing them HOECHST AKTIENGESELLSCHAFT (DE) 1979-03-21 EP disclosed
US-4082843-A 3-(3-(3-Substituted amino-2-hydroxypropoxy)phenyl)-6-hydrazino pyridazines and their use as vasodilators and β-adrenergic blocking agents SMITH KLINE & FRENCH LABORATORIES LIMITED (EN) 1978-04-04 US 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 (1 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-20120046467-A1 QUATERNARY AMMONIUM SALT COMPOUNDS ADRB2, AGTR2, ADRB3 CASP6 4850/4885MAPT 2879/4885GAA 3030/4885

“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.