SCHEMBL4376891

SCHEMBL4376891

CN(C)CCOc1cc([N+](=O)[O-])ccc1C(F)(F)F

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 1/20 0.56
CHRNA4 P43681 1/20 0.56
UTS2R Q9UKP6 2/20 0.47
CYP19A1 P11511 7/20 0.46
KDM4E B2RXH2 1/20 0.46
GAA P10253 1/20 0.46
ALDH1A1 P00352 1/20 0.44
KCNH2 Q12809 1/20 0.41
TSHR P16473 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
S1PR4 O95977 2/20 0.40
HTT P42858 1/20 0.40
THRA P10827 1/20 0.40
THRB P10828 1/20 0.40

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
SCHEMBL20568113 0.91 CHRNB2 (0.54) CHRNB2CHRNA4UTS2RCYP19A1KDM4E
SCHEMBL1012155 0.83 HTT (0.45) CYP19A1ALDH1A1TSHRTDP1S1PR4
SCHEMBL5509909 0.82 CHRNB2 (0.59) CHRNB2CHRNA4CYP19A1KDM4EGAA
SCHEMBL4548252 0.82 CHRNB2 (0.59) CHRNB2CHRNA4CYP19A1KDM4EGAA
SCHEMBL29458124 0.81 CHRNB2 (0.58) CHRNB2CHRNA4UTS2RCYP19A1KDM4E
SCHEMBL29458175 0.81 CHRNB2 (0.58) CHRNB2CHRNA4CYP19A1KDM4EGAA
SCHEMBL1219905 0.81 CHRNB2 (0.58) CHRNB2CHRNA4CYP19A1KDM4EGAA
SCHEMBL5275797 0.81 CHRNB2 (0.58) CHRNB2CHRNA4CYP19A1KDM4EGAA
SCHEMBL7396303 0.81 CHRNB2 (0.58) CHRNB2CHRNA4UTS2RCYP19A1KDM4E
SCHEMBL7399032 0.81 CHRNB2 (0.58) CHRNB2CHRNA4CYP19A1KDM4EGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7531553-B2 Heterocyclic compounds and methods of use AMGEN INC. (US) 2009-05-12 US disclosed
EP-1638954-A1 FUSED AZOLES SUCH AS 2,5-DISUBSTITUTED BENZIMIDAZOLES, BENZOXAZOLES AND BENZOTHIAZOLES AS KINASE INHIBITORS AMGEN INC. (US) 2006-03-29 EP disclosed
EP-1385495-A4 SULFONAMIDES SMITHKLINE BEECHAM CORP (US) 2005-12-21 EP disclosed
US-20050043536-A1 antagonists of urotensin II; for example, 2,6-Dichloro-N-[3-(dimethylamino-ethoxy)4-trifluoromethyl-phenyl]-4trifluoromethyl-benzenesulfonamide SMITHKLINE BEECHAM CORPORATION 2005-02-24 US disclosed
US-20040209892-A1 Heterocyclic compounds and methods of use U.S. PATENT OPERATIONS 2004-10-21 US disclosed
WO-2004085425-A1 FUSED AZOLES SUCH AS 2,5-DISUBSTITUTED BENZIMIDAZOLES, BENZOXAZOLES AND BENZOTHIAZOLES AS KINASE INHIBITORS AMGEN INC (US) 2004-10-07 WO disclosed
EP-1385495-A2 SULFONAMIDES SmithKline Beecham Corporation (US) 2004-02-04 EP disclosed
WO-2002089740-A2 SULFONAMIDES SMITHKLINE BEECHAM CORPORATION (US) 2002-11-14 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-20050043536-A1 antagonists of urotensin II; for example, 2,6-Dichloro-N-[3-(dimethylamino-ethoxy)4-trifluoromethyl-phenyl]-4trifluoromethyl-benzenesulfonamide UTS2R, SPINT2, PRSS2 CHRNB2 1883/4885CHRNA4 3547/4885UTS2R 1/4885
US-20040209892-A1 Heterocyclic compounds and methods of use VHL, NQO1, HPGDS CHRNB2 4743/4885CHRNA4 4766/4885UTS2R 2684/4885

“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.