SCHEMBL1726664

SCHEMBL1726664

COc1cc(N)c([N+](=O)[O-])cc1C(=O)N[C@H]1CC[C@H](C(F)(F)F)CC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR4 Q13639 9/20 0.48
DRD2 P14416 2/20 0.48
ADRA2B P18089 2/20 0.48
ADRA2C P18825 2/20 0.48
SLC6A2 P23975 2/20 0.48
HTR2A P28223 2/20 0.48
DRD3 P35462 2/20 0.48
OPRK1 P41145 2/20 0.48
HTR2B P41595 2/20 0.48
CHRNA4 P43681 2/20 0.48
HTR3A P46098 2/20 0.48
SLC6A3 Q01959 2/20 0.48
KCNH2 Q12809 2/20 0.48
MLNR O43193 1/20 0.48
ADRB2 P07550 1/20 0.48
CHRM1 P11229 1/20 0.48
CHRM3 P20309 1/20 0.48
SLC6A4 P31645 1/20 0.48
HRH1 P35367 1/20 0.48
HRH3 Q9Y5N1 1/20 0.48

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
SCHEMBL1726665 1.00 HTR4 (0.48) HTR4DRD2ADRA2BADRA2CSLC6A2
SCHEMBL1727290 0.87 HTR4 (0.56) HTR4DRD2ADRA2BADRA2CSLC6A2
SCHEMBL1727289 0.87 HTR4 (0.56) HTR4DRD2ADRA2BADRA2CSLC6A2
SCHEMBL11970126 0.85 MLNR (0.49) HTR4DRD2ADRA2BADRA2CSLC6A2
SCHEMBL10170051 0.85 MLNR (0.49) HTR4DRD2ADRA2BADRA2CSLC6A2
SCHEMBL10170837 0.85 ALDH1A1 (0.46) DRD2ADRA2BADRA2CSLC6A2HTR2A
SCHEMBL11970152 0.85 ALDH1A1 (0.46) DRD2ADRA2BADRA2CSLC6A2HTR2A
SCHEMBL3094643 0.84 ALDH1A1 (0.51) HTR4DRD2ADRA2BADRA2CSLC6A2
SCHEMBL3094659 0.84 ALDH1A1 (0.51) HTR4DRD2ADRA2BADRA2CSLC6A2
SCHEMBL11970138 0.84 ALDH1A1 (0.42) HTR4DRD2ADRA2BADRA2CSLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 US disclosed
EP-2403852-B1 2-AMINOBENZIMIDAZOLE-5-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-29 EP disclosed
US-20130303571-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-14 US disclosed
US-20120196897-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-02 US disclosed
EP-2403852-A1 3H-IMIDAZO [4, 5 -C]PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS Boehringer Ingelheim International GmbH (DE) 2012-01-11 EP disclosed
US-20100256188-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 US disclosed
WO-2010100249-A1 3H-IMIDAZO [4, 5 -C] PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-10 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 (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-20120196897-A1 NEW COMPOUNDS MTX1, LTB4R, RDX HTR4 1105/4885DRD2 1016/4885ADRA2B 1216/4885
US-20130303571-A1 NEW COMPOUNDS MTX1, LTB4R, RDX HTR4 1105/4885DRD2 1016/4885ADRA2B 1216/4885
US-20100256188-A1 NEW COMPOUNDS MTX1, LTB4R, RDX HTR4 1105/4885DRD2 1016/4885ADRA2B 1216/4885

“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.