SCHEMBL1238003

SCHEMBL1238003

Cc1cc2c(=O)n(CC(O)O)cc(C)c2o1

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.34
CYP1A2 P05177 3/20 0.34
SHMT2 P34897 1/20 0.34
CYP2C9 P11712 1/20 0.34
PKM P14618 1/20 0.34
CYP2C19 P33261 1/20 0.34
BCL2 P10415 1/20 0.33
MCL1 Q07820 1/20 0.33
MAPT P10636 3/20 0.33
KDM4E B2RXH2 2/20 0.31
CYP1A1 P04798 1/20 0.31
CYP1B1 Q16678 1/20 0.31
CYP3A4 P08684 1/20 0.31
MAOA P21397 1/20 0.31
HTR2C P28335 1/20 0.31
MAPK1 P28482 1/20 0.31
ADORA2A P29274 1/20 0.31
HSD17B10 Q99714 1/20 0.30

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
SCHEMBL1239063 0.77 SHMT2 (0.32) SHMT2MAPT
SCHEMBL1236934 0.75 CYP1A2 (0.38) ALDH1A1CYP1A2SHMT2CYP2C9PKM
SCHEMBL23873105 0.62 TYMP (0.58) MAPK1
SCHEMBL16657022 0.59 CYP1A2 (0.41) ALDH1A1CYP1A2PKMMAPTKDM4E
SCHEMBL6140019 0.59 NQO2 (0.44) ALDH1A1CYP1A2MAPTKDM4ECYP1A1
SCHEMBL18100520 0.59 ALDH1A1 (0.38) ALDH1A1CYP1A2PKMMAPTKDM4E
SCHEMBL1238531 0.58 TNF (0.38) CYP1A2CYP1A1CYP1B1
SCHEMBL1237989 0.58 ALDH1A2 (0.30)
SCHEMBL12052449 0.57 ALDH1A1 (0.41) ALDH1A1CYP1A2KDM4ECYP1A1CYP1B1
SCHEMBL11708582 0.57 KDM4E (0.49) ALDH1A1MAPTKDM4EMAPK1HSD17B10

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 9 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
EP-2467364-B9 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION OTSUKA PHARMA CO LTD (JP) 2015-02-18 EP 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-2467364-B1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION OTSUKA PHARMA CO LTD (JP) 2014-04-16 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 ALDH1A1 3259/4885CYP1A2 503/4885SHMT2 4234/4885
US-20140343278-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION KCNH2, KCNH1, KCNH3 ALDH1A1 3259/4885CYP1A2 503/4885SHMT2 4234/4885
US-20120225866-A1 NITROGEN-CONTAINING COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF ATRIAL FIBRILLATION KCNH2, KCNH1, KCNH3 ALDH1A1 3259/4885CYP1A2 503/4885SHMT2 4234/4885

“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.