SCHEMBL13002653

SCHEMBL13002653

CNc1ccc2[nH]c(C(F)(F)F)nc2c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPSR1 Q6W5P4 3/20 0.53
▸ MAPT P10636 5/20 0.51
▸ KDM4E B2RXH2 4/20 0.51
▸ POLB P06746 3/20 0.51
▸ HPGD P15428 2/20 0.51
▸ ALDH1A1 P00352 4/20 0.46
▸ HSD17B10 Q99714 2/20 0.46
▸ CYP1A2 P05177 1/20 0.46
▸ CYP2C9 P11712 1/20 0.46
▸ ALOX15 P16050 1/20 0.46
▸ CYP2C19 P33261 1/20 0.46
▸ LMNA P02545 2/20 0.46
▸ HTT P42858 2/20 0.46
▸ L3MBTL1 Q9Y468 2/20 0.46
▸ SMN1; SMN2 Q16637 2/20 0.45
▸ AR P10275 2/20 0.42
▸ ACP1 P24666 1/20 0.39
▸ EGFR P00533 2/20 0.38
▸ GAA P10253 2/20 0.37
▸ PKM P14618 2/20 0.37

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
SCHEMBL19558142 0.84 NPSR1 (0.50) NPSR1MAPTKDM4EPOLBHPGD
Hydrochloric Acid SCHEMBL10002647 0.83 MAPT (0.53) NPSR1MAPTKDM4EPOLBHPGD
SCHEMBL17518791 0.81 KDM4E (0.51) NPSR1MAPTKDM4EPOLBHPGD
SCHEMBL171627 0.78 KDM4E (0.60) NPSR1MAPTKDM4EPOLBHPGD
SCHEMBL5681855 0.76 NPSR1 (0.59) NPSR1MAPTKDM4EPOLBHPGD
SCHEMBL29243709 0.76 ALDH1A1 (0.44) MAPTKDM4EPOLBHPGDALDH1A1
SCHEMBL30341846 0.76 KDM4E (0.48) NPSR1MAPTKDM4EPOLBHPGD
SCHEMBL4025172 0.76 KDM4E (0.48) NPSR1MAPTKDM4EPOLBHPGD
SCHEMBL13483956 0.75 NPSR1 (0.54) NPSR1MAPTKDM4EPOLBHPGD
SCHEMBL4060864 0.75 MTOR (0.59) MAPTKMT2A

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-9809545-B2 Factor XIa inhibitors MERCK SHARP & DOHME CORP. (US) 2017-11-07 — — US disclosed
US-20160046581-A1 Factor XIa Inhibitors MERCK SHARP & DOHME CORP. (US) 2016-02-18 — — US disclosed
WO-2014160592-A2 FACTOR XIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2014-10-02 — — WO disclosed
US-7851473-B2 Amide compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-12-14 — — US disclosed
US-7851473-B2 Amide compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-12-14 — — US disclosed
US-20080312226-A1 Amide Compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-12-18 — — US disclosed
US-20080312226-A1 Amide Compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-12-18 — — US disclosed
EP-1813606-A1 AMIDE COMPOUND Takeda Pharmaceutical Company Limited (JP) 2007-08-01 — — EP 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-20160046581-A1 Factor XIa Inhibitors F11, F12, TFPI NPSR1 3856/4885MAPT 4412/4885KDM4E 1035/4885
US-20080312226-A1 Amide Compound FAAH, FAAH2, CNR2 NPSR1 35/4885MAPT 3805/4885KDM4E 1547/4885

“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.

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