SCHEMBL1238531

SCHEMBL1238531

Cc1cc2c(=O)n(CCCO)ccc2o1

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TNF P01375 7/20 0.38
KCNA5 P22460 5/20 0.38
CYP1A1 P04798 4/20 0.37
CYP1A2 P05177 4/20 0.37
CYP1B1 Q16678 4/20 0.37
KCNJ5 P48544 3/20 0.36
KCNJ3 P48549 3/20 0.36
TSHR P16473 1/20 0.35
P2RX3 P56373 1/20 0.34
ALB P02768 1/20 0.33
ACHE P22303 1/20 0.33
MAOB P27338 1/20 0.33

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
SCHEMBL1238322 0.86 KCNA5 (0.40) TNFKCNA5CYP1A1CYP1A2CYP1B1
SCHEMBL1238094 0.82 CYP1A1 (0.38) TNFKCNA5CYP1A1CYP1A2CYP1B1
SCHEMBL16657022 0.80 CYP1A2 (0.41) KCNA5CYP1A1CYP1A2CYP1B1KCNJ5
SCHEMBL1236934 0.79 CYP1A2 (0.38) KCNA5CYP1A1CYP1A2CYP1B1KCNJ5
SCHEMBL12080017 0.77 CYP1A2 (0.38) KCNA5CYP1A1CYP1A2CYP1B1KCNJ5
SCHEMBL16657020 0.75 CYP1A2 (0.44) CYP1A1CYP1A2CYP1B1ACHE
SCHEMBL23102475 0.75 NPSR1 (0.33) TNFTSHR
SCHEMBL16657021 0.74 MAPK14 (0.47) CYP1A1CYP1A2CYP1B1
SCHEMBL16589139 0.69 CYP1A2 (0.41) CYP1A1CYP1A2CYP1B1ACHEMAOB
SCHEMBL23102477 0.68 PDCD1 (0.34) MAOB

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-9212187-B2 Nitrogen-containing compounds and pharmaceutical compositions thereof for the treatment of atrial fibrillation OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2015-12-15 US disclosed
US-20140343278-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION OTSUKA PHARMA CO LTD (JP) 2014-11-20 US disclosed
US-20140343277-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION OTSUKA PHARCACEUTICAL CO LTD (JP) 2014-11-20 US disclosed
US-8822453-B2 Nitrogen-containing compounds and pharmaceutical compositions thereof for the treatment of atrial fibrillation OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2014-09-02 US disclosed
EP-2727917-A1 Nitrogen-containing compounds and pharmaceutical compositions thereof for the treatment of atrial fibrillation OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2014-05-07 EP disclosed
US-20120225866-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2012-09-06 US disclosed
EP-2467364-A2 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION Otsuka Pharmaceutical Co., Ltd. (JP) 2012-06-27 EP disclosed
WO-2011021726-A2 NITROGEN-CONTAINING COMPOUND AND PHARMACEUTICAL COMPOSITION OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2011-02-24 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-20140343277-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION KCNH2, KCNH1, KCNH3 TNF 3509/4885KCNA5 9/4885CYP1A1 461/4885
US-20140343278-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION KCNH2, KCNH1, KCNH3 TNF 3509/4885KCNA5 9/4885CYP1A1 461/4885
US-20120225866-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION KCNH2, KCNH1, KCNH3 TNF 3509/4885KCNA5 9/4885CYP1A1 461/4885

“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.